1. X. Liu, Y.T. Tang, M.Q. Shen, W. Li, S.Q. Chu, B. Shan*, and R. Chen*, "Bifunctional CO oxidation over Mn-mullite anchored Pt sub-nanoclusters via atomic layer depositionChemical Science, (2018) 2469-2473
  2. Y.N. Zhu, C. Du, Z.J. Feng, Y.J. Chen, H. Li, R. Chen, M.Q. Shen, and B. Shan*, "Highly dispersed Pd on macroporous SmMn2O5 mullite for low temperature oxidation of CO and C3H8RSC Advances, (2018) 5459-5467
  3. J.Q. Yang, J. Zhang, X. Liu, X.B. Duan, Y.W. Wen, R. Chen, and B. Shan*, "Origin of the superior activity of surface doped SmMn2O5 mullites for NO oxidation: A first-principles based microkinetics study"  Journal of Catalysis, 359 (2018) 122-129
  4. J.M. Cai, J. Zhang, K. Cao*, M. Gong, Y. Lang, X. Liu, S.Q. Chu, B. Shan, and R. Chen*, "Selective Passivation of Pt Nanoparticles with Enhanced Sintering Resistance and Activity toward CO Oxidation via Atomic Layer DepositionACS Applied Nano Materials, 1 (2018) 522-530
  5. K. Cao, J.M. Cai, X. Liu, R. Chen, "Catalysts design and synthesis via selective atomic layer depositionJournal of Vacuum Science & Technology A: Vacuum, Surfaces, and Films, 36 (2018) 010801


  1. J. Wang, C. Du, Q. Peng, J. Yang, Y.W. Wen*, B. Shan, R. Chen*, "Enhanced photoelectrochemical water splitting performance of hematite nanorods by Co and Sn co-doping" International Journal of Hydrogen Energy, 42 (2017) 29140-29149
  2. X.L. Wang, Y. Li, J.L. Lin, B. Shan, and R. Chen*, "Modular injector integrated linear apparatus with motion profile optimization for spatial atomic layer depositionReview of Scientific Instruments, 88 (2017) 115108
  3. J.S. Dong, J. Wang, L. Shi, Jiaqiang Yang, Jianqiang Wang, B. Shan, M.Q. Sheng*, "Hydrogenous spinel γ-alumina structurePhysical Chemistry Chemical Physics, 19 (2017) 27389-27396
  4. Q. Peng, J. Wang, Z.J. Feng, C. Du, Y.W. Wen*, B. Shan, and R. Chen*, "Enhanced Photoelectrochemical Water Oxidation by Fabrication of p‑LaFeO3/n-Fe2O3 Heterojunction on Hematite NanorodsJournal of Physical Chemistry C, 121 (2017) 12991−12998
  5. Q.B. Wang, C.P. Liang, Y.P. Zheng, N. Ashburn, Y.J. Oh, F.T. Kong, C.X. Zhang, Y.F. Nie, J. Sun, K.H. He, Y. Ye, R. Chen, B. Shan, and K. Cho, "First principles study of Mn-doping effect on the physical and chemical properties of mullite-family Al2SiO5Physical Chemistry Chemical Physics, 19 (2017) 24991-25001
  6. X. Liu, Y.W. Wen, Y.T. Tang, Y. Lang, B. Shan*, and R. Chen*, "Effect of exposed facets and oxygen vacancies on the catalytic activity of PdxCe1-xO2-δ catalysts: a combined experimental and theoretical studyCatalysis Science & Technology, (2017) 4462-4469
  7. K. Cao, L. Shi,M. Gong, J.M. Cai, X. Liu, S.Q. Chu, B. Shan*, R. Chen*, "Nanofence Stabilized Platinum Nanoparticles Catalyst via Facet-Selective Atomic Layer DepositionSmall, 13 (2017) 1700648
  8. C. Du, J. Wang, X. Liu, J. Yang, K. Cao, Y.W. Wen, R. Chen*, and B. Shan*, "Ultrathin CoOx-modified hematite with low onset potential for solar water oxidationPhysical Chemistry Chemical Physics, 19 (2017) 14178-14184
  9. Z.Y. Qin, D.W. Zeng*, J. Zhang, C.Y. Wu, Y.W. Wen*, B. Shan, and C.S. Xie*, "Effect of layer number on recovery rate of WS2 nanosheets for ammonia detection at room temperature" Applied Surface Science, 414 (2017) 244-250
  10. R. Chen, C.L. Duan, X. Liu, K. Qu, G. Tang, X.X. Xu, B. Shan, "Surface passivation of aluminum hydride particles via atomic layer depositionJournal of Vacuum Science & Technology A: Vacuum, Surfaces, and Films, 35 (2017) 03E111
  11. Y.W. Wen, F. Xie, X.L. Liu, X. Liu, R. Chen, K. Cho, and B. Shan*, "Tunable H2 binding on alkaline and alkaline earth metals decorated graphene substrates from first-principles calculations" International Journal of Hydrogen Energy,42 (2017) 10064-10071
  12. J. Zhang, X.L. Liu*, Y.W. Wen, L. Shi, R. Chen, H.J. Liu, and B. Shan*, "Titanium Trisulfide Monolayer as a Potential Thermoelectric Materials: A First-Principles-Based Boltzmann Transport StudyACS Applied Materials & Interfaces, (2017) 2509-2515
  13. C. Liao, Y.W. Wen, B. Shan, T.Y. Zhai, and H.Q. Li*, "Probing the capacity loss of Li3VO4 anode upon Li insertion and extractionJournal of Power Sources, 348 (2017) 48-56
  14. X. Liu, Q.Q. Zhu, Y. Lang, K. Cao, S.Q. Chu, B. Shan*, and R. Chen*, "Oxide nanotraps-anchored Pt nanoparticles with high activity and sintering resistance via area-selective atomic layer depositionAngewandte Chemie International Edition, 56 (2017) 1648-1652
  15. Z.J. Feng, Q.H. Liu, Y.G. Chen, P.F. Zhao, K. Cao*, M.Q. Shen, R. Chen, and B. Shan*, "Macroporous SmMn2O5 Mullite for NOx –assisted Soot CombustionCatalysis Science & Technology, (2017) 838-847
  16. C. Gong, W.C. Wang, G. Lee, B. Shan, R.M. Wallace, K. Cho*, "Electronic Transport across Metal-Graphene Edge Contact2D Materials , 4(2) (2017) 025-033
  17. X. Wang, Q. Ni, D. Zeng*, G. Liao, Y.W. Wen*, B. Shan, C.S. Xie, "BiOCl/TiO2 heterojunction network with high energy facet exposed for highly efficient photocatalytic degradation of benzeneApplied Surface Science, 396 (2017) 590-598
  18. C.L. Duan, P.H. Zhu, Z. Deng, Y. Li,B. Shan,H.S. Fang, G. Feng,R. Chen*,"Mechanistic modeling study on atomic layer deposition process optimization in a fluidized bed reactorJournal of Vacuum Science & Technology A, 35 (2017) 01B102
  19. B. Zhou, W. Luo, J.Q. Yang, X.B. Duan, Y.W. Wen, H.M. Zhou, R. Chen*, B. Shan*,“Simulation of dispersion and alignment of carbon nanotubes in polymer flow using dissipative particle dynamics”,Computational Materials Science,126 (2017) 35-42
  20. C.Y. Liao, Y.W. Wen, Z.G Xia, R.H. Qin, Y. Yu, B. Shan, T.Y. Zhai* and H.Q. Li,* "Si-Doping Mediated Phase Control from β- to γ-Form Li3VO4 toward Smoothing Li Insertion/Extraction" Advanced Energy Materials, 2017, DOI: 10.1002/aenm.201701621.
  21. Z.G Wu*, Y.A. Huang, R. Chen, "Opportunities and Challenges in Flexible and Stretchable Electronics: A Panel Discussion at ISFSE2016Micromachines, 8 (2017) 129.
  22. F.Z. Zhao*, M. Gong, K. Cao, Y.H. Zhang, J.L. Li, R. Chen*, "Atomic layer deposition of Ni on Cu nanoparticles for methanol synthesis from CO2 hydrogenationChemCatChem, 9 (2017) 3772.
  23. E. Ahvenniemi, AR. Akbashev, S. Ali, M. Bechelany, M. Berdova, S. Boyadjiev, DC. Cameron, R. Chen, M. Chubarov, V. Cremers, A. Devi, V. Drozd, L. Elnikova, G. Gottardi, K. Grigoras, DM. Hausmann, C.S. Hwang, S.H. Jen, T. Kallio, J. Kanervo, I. Khmelnitskiy, D.H. Kim, L. Klibanov, Y. Koshtyal, A.O.I. Krause, J. Kuhs, I. Kärkkänen, M.L. Kääriäinen, T. Kääriäinen, L. Lamagna, A.A. Łapicki, M. Leskelä, H. Lipsanen, J. Lyytinen, A. Malkov, A. Malygin, A. Mennad, C. Militzer, J. Molarius, M. Norek, Ç.Ö. Akgün, M. Panov, H.Pedersen, F. Piallat, G. Popov, R.L. Puurunen, G. Rampelberg, R.H. A. Ras, E. Rauwel, F. Roozeboom, T. Sajavaara, H. Salami, H. Savin, N. Schneider, T.E. Seidel, J. Sundqvist, D.B. Suyatin, T. Törndahl, J. R. Ommen, C.Wiemer, O.M.E. Ylivaara, O. Yurkevich, "Recommended reading list of early publications on Atomic Layer Deposition-outcome of the Virtual Project on the History of ALDJournal of Vacuum Science & Technology A: Vacuum, Surfaces, and Films, 35 (2017)  010801.


  1. B. Zhou, W. Luo, J.Q. Yang, X.B. Duan, Y.W. Wen, H.M. Zhou, R. Chen*, and B. Shan*, "Thermal conductivity of aligned CNT/polymer composites studied using mesoscopic simulationComposites: Part A, 90 (2016) 410-416
  2. R. Chen, J.L. Lin, W.J. He, C.L. Duan, Q. Peng, X.L. Wang, and B. Shan, "Spatial atomic layer deposition of ZnO/TiO2 nano-laminates" Journal of Vacuum Science & Technology A, 34 (2016) 051502
  3. P.F. Zhao, P.F. Yu, Z.J. Feng, R. Chen, L.W. Jia, J.Q. Wang, M.Q. Shen, and B. Shan*, "A Mullite Oxide Catalyst of SmMn2O5 for Three-Way Catalysis: Synthesis, Characterization, and Catalytic Activity EvaluationRSC Advances,  6 (2016) 65950-65959
  4. C.L. Duan, Z. Deng, K. Cao, H.F. Yin, B. Shan, and R. Chen*, "Surface passivation of Fe3O4 nanoparticles with Al2O3 via atomic layer deposition in a rotating fluidized bed reactorJournal of Vacuum Science & Technology A, 34 (2016) 4 04C103
  5. Z.J. Feng, J.Q. Wang, X. Liu, Y.W. Wen, R. Chen, H.F. Yin, M.Q. Shen, and B. Shan*, "Promotional role of La addition in the NO oxidation performance of a SmMn2O5 mullite catalystCatalysis Science & Technology, 6 (2016) 5580-5589
  6. K. Cao, X. Liu, Q.Q. Zhu, B. Shan*, and R. Chen*, "Atomically controllable Pd@Pt core shell nanoparticles towards PROX's reactions modulated by Pt shell thicknessChemCatChem, 8 (2016) 326
  7. Q. Peng, J. Wang, Y.W. Wen, B. Shan, R. Chen, "Surface modification of LaFeO3 by Co-Pi electrochemical  RSC Advances., 6 (2016) 26192
  8. B. Zhou, W. Luo, J.Q. Yang, X.B. Duan, Y.W. Wen, H.M. Zhou, Rong Chen*, Bin. Shan*, "Simulation of dispersion and alignment of carbon nanotubes in polymer flow using dissipative particle dynamicsComputational Materials Science, 126 (2017) 35.
  9. C.L. Duan, P.H. Zhu, Z. Deng, Y. Li,B. Shan,H.S. Fang, G. Feng,Rong Chen*, "Mechanistic modeling study on atomic layer deposition process optimization in a fluidized bed reactorJournal of Vacuum Science & Technology A, 35 (2017) 01B102
  10. D.S. Gardner*, C.W. Holzwarth, Y. Liu, S.B. Clendenning, W. Jin, B.K. Moon, C. Pint, Z. Chen, E. Hannah, C. Chen, C.P. Wang, E. Mäkilä, R. Chen, T. Aldridge, J.L. Gustafson, "Integrated On-Chip Energy Storage Using Passivated Nanoporous-Silicon Electrochemical CapacitorsNano Energy,  25 (2016) 68.
  11. C. Zhang, B. Huang, L.H. Qian*, S.L. Yuan, S. Wang, R. Chen*, "Electrochemical Biosensor Based on Nanoporous Au/CoO Core-Shell with Synergistic CatalysisChemPhysChem, 17 (2016) 98.
  12. Z. Deng, W.J. He, C.L. Duan, B. Shan, R. Chen*, "Atomic layer deposition process optimization by computational fluid dynamicsVacuum, 123 (2016) 103.
  13. Z. Deng, W.J. He, C.L. Duan, R. Chen*, and B. Shan, "Mechanistic modeling study on process optimization and precursor utilization with atmospheric spatial atomic layer deposition" , Journal of Vacuum Science & Technology A, 34 (2016) 01A108


  1. Z. Deng , W.J. He, C.L.  Duan, B. Shan, R. Chen*,"Atomic layer deposition process optimization by computational
    fluid dynamics
    " Vacuum, 123 (2016) 103-110
  2. Y.H.  Zhang ,X.Q. Zhou , K. Cao, X.G.  Chen, Z.  Deng , S.Y.  Liu ,B. Shan , R. Chen*," Ellipsometry study on Pd thin film grown by atomic layer deposition with Maxwell–Garnett effective medium approximation models" Thin Solid Films, 593 (2015) 144–149
  3. B. Huang, K. Cao, X. Liu, L.H. Qian, B. Shan* and R. Chen*, " Tuning the morphology and composition of ultrathin
    cobalt oxide films via atomic layer deposition
    RSC Advances., 2015, 5, 71816–71823
  4. X.B.  Duan, B. Zhou, Y.W. Wen, R.Chen, H.M. Zhou, B.Shan* "Lattice inversion modified embedded atom method for bcc transition metals" Computational Materials Science, 98 (2015) 417–423
  5. L.L. Zhang, H.B.  Sun, X.L. Yang *, Y.W . Wen , Y.H. Huang ,M. Li , G. Peng a, H.C.  Tao, S.B. Ni, G.  Liang "Study on electrochemical performance and mechanism of V-doped Li2FeSiO4 cathode material for Li-ion batteriesElectrochimica Acta, 152 (2015) 496–504
  6. Z. Deng, W.J. He, C.L.  Duan, R. Chen, and B. Shan*,"Mechanistic modeling study on process optimization and precursor utilization with atmospheric spatial atomic layer deposition" Journal of Vacuum Science & Technology A, 34, 01A108 (2016)
  7. W.J. He, H.T. Zhang*, Z.Y. Chen, B. Chu, K. Cao, B. Shan, and R. Chen*, "Generalized Predictive Control of Temperature on an Atomic Layer Deposition ReactorIEEE TRANSACTIONS ON CONTROL SYSTEMS TECHNOLOGY, vol.PP (2015) no.99, pp.1,1
  8. C.J. Chen, Y.W. Wen(等同一作), X.L. Hu*, X.L. Ji, M.Y. Yan, L.Q. Mai, P. Hu, B. Shan, and Yunhui Huang*, "Na+ intercalation pseudocapacitance in graphene coupled titanium oxide enabling ultra-fast sodium storage and
    long-term cyclingNature Communications6 (2015) 6929[PDF]
  9. Z. Chen, Z.J. Feng, Y.X. Zhang, L.J. Hu, R. Chen, B. Shan*, H.F. Yin*, W.G. Wang, A.S. Huang, "Enhanced Catalytic Activity for NO oxidation over Ba doped LaCoO3 CatalystRSC  Advances5 (2015) 28054[PDF]
  10. K. Cao, Q.Q. Zhu, B. Shan*, and R. Chen*, "Controlled Synthesis of Pd/Pt Core Shell Nanoparticles Using Area-selective Atomic Layer DepositionScientific Reports5(2015) 8470[PDF]
  11. B. Huang, W.J. Yang, Y.W. Wen, B. Shan*, R. Chen*, "Co3O4 Modified TiO2 Nanotube Arrays via Atomic Layer Deposition for Improved Visible-Light Photoelectrochemical
    ACS Applied Materials & Interfaces7 (2015) 422[PDF]
  12. Z.Q. Yi, L.X. Yuan*, D. Sun, Z. Li, C. Wu, W.J. Yang, Y.W. Wen, B. Shan*, and Y.H. Huang*, "High-Performance Lithium-Selenium Batteries Promoted by Heteroatom-Doped Microporous CarbonJournal of Materials Chemistry A(2015) 3059[PDF]
  13. P. Hu, D.F. Hou, Y.W. Wen, B. Shan, C.J. Chen, Y.H Huang*, and X.L. Hu*, "Self-assembled 3D hierarchical sheaf-like Nb3O7(OH) nanostructures with enhanced photocatalytic activityNanoscale7 (2015) 1963[PDF]
  14. X.Liu, Y.W.Wen*, Z.Z.Chen, B.Shan, R.Chen*, "A first-principles study of sodium adsorption and diffusion on phosphorenePhysical Chemistry Chemical Physics., 17, 16398 (2015).[PDF]
  15. Z.Z.Chen, X.Liu(等同一作),K.Cho, R.Chen*, B.Shan*, "Density functional theory study of the oxygen chemistry and NO oxidation mechanism on low-index surfaces of
    SmMn2O5 mulliteACS Catalysis., 5, 4913 (2015)[PDF]
  16. Q.Peng, B.Shan, Y.W.Wen* and R.Chen*, "Enhancedchargetransport of LaFeO3 via transition metal (Mn, Co, Cu) doping for visible light photoelectrochemical water oxidation" International  Journal of Hydrogen Energy, 2015.(accept)[PDF]
  17. Y.W.Wen, X.Liu, X.B.Duan, K.Cho, R.Chen* and B.Shan*, "Theoretical Study of Li-Doped sp2−sp3 Hybrid Carbon Network for Hydrogen StorageJournal of Physical Chemistry C, 19, 15831 (2015).[PDF]
  18. C.L.Duan, X.Liu, B.Shan* and R.Chen*, "Fluidized bed coupled rotary reactor for nanoparticles coating via atomic layer depositionReview of Scientific Instruments, 86, 075101 (2015)[PDF]
  19. W.J.He, H.T.Zhang,Z.Y.Chen,  J.L.Lin, K.Tian, B.Shan*, and R.Chen*," Temperature Control for Nano-Scale Films by Spatially-Separated Atomic Layer Deposition based on Generalized
    Predictive Control
    IEEE Transactions on Nanotechnology, Volume PP Issue 99,(2015)[PDF]


  1. X.B. Duan, B. Zhou, Y.W. Wen, R.  Chen, H.M. Zhou, and B. Shan*, "Lattice inversion modified embedded atom method for bcc transition metalsComputational Materials Science, 98 (2015) 417 [PDF]
  2. B. Huang, W.J. Yang, Y.W. Wen, B. Shan*, R. Chen* "Co3O4 Modified TiO2 Nanotube Arrays via Atomic  Layer Depositionfor Improved Visible-Light Photoelectrochemical Performance" ACS Appl Mater Interfaces, 2014[PDF]
  3. K. Cao, B. Huang, Y.H.  Zhang, X. Liu, B. Shan, and R. Chen* "Promoted Platinum Catalytic Activity and Thermal Stability with Nano-scale Cobalt Oxide Coating via Atomic Layer
    " ECS  Transactions,  64 (9) 159-166 (2014)[PDF]
  4. X. Liu, Y.W. Wen, B. Shan, K. Cho, Z. Chen*, R. Chen*, "Combined effects of defects and hydroxyl groups on the electronictransport properties of reduced graphene oxideAppl. Phys. A 2014[PDF]
  5. W.J. Yang, Y.W. Wen, D.W. Zeng, Q.B. Wang, R. Chen,W.C. Wang* and B. Shan*  "Interfacial charge  transfer and
    enhanced photocatalytic performance for the heterojunction WO3/BiOCl: firstprinciples study
    "  Journal of Materials  Chemistry A ,2(2014)20770[PDF]
  6. X.B. Duan, B. Zhou, R. Chen, H.M. Zhou, Y.W. Wen* and B. Shan*, "Development of lattice inversion modified embedded atom method and its applicationsCurrent Applied Physics, 14 (2014) 1794 [PDF]
  7. W.J. Yang, Y.W. Wen, R. Chen, D.W. Zeng* and B. Shan*, "Study of structural, electronic and optical properties of tungsten doped bismuth oxychloride by DFT calculationsPhysical Chemistry Chemical Physics, 16 (2014)21349 [PDF]
  8. X. Liu,Z.Z. Chen, Y.W. Wen, R. Chen*, and B.Shan*, "Surface stabilities and NO oxidation kinetics on hexagonalphase LaCoO3 facets: a first-principles studyCatalysis Science & Technology, 4 (2014)3687 [PDF]
  9. G. Tang,S.Q. Tian, Z.X. Zhou, Y.W. Wen, A.M. Pang, Y.G. Zhang, D.W. Zeng*, H.T. Li, B. Shan* and C.S. Xie, "ZnO Micro/Nanocrystals with Tunable Exposed (0001) Facets for Enhanced Catalytic Activity on the Thermal
    Decomposition of Ammonium Perchlorate
    Journal of Physical Chemistry C, 118 (2014)11833 [PDF]
  10. B. Ma, C. Gong, Y.W. Wen*, R. Chen, K. Cho, and B. Shan*  Modulation of contact resistance between metal and graphene by controlling the graphene edge, contact area and point defects: an ab initio study”, Journal of Applied Physics, 115(2014) 183708 [PDF]
  11. C. Zhou, X. Liu, C.Z. Wu, Y.W. Wen, Y.J. Xue, R. Chen, Z.L. Zhang, B. Shan*, H.F. Yin*, and W.G. Wang, "NO Oxidation Catalysis on Copper Doped Hexagonal Phase LaCoO3: A Combined Experimental and Theoretical
    Physical Chemistry Chemical Physics, 16 (2014) 5106 [PDF]
  12. G. Tang, Y.W Wen, A.P. Pang, D.W. Zeng*,Y.G. Zhang, S.G. Tian, B. Shan*, and C.S. Xie, "The atomic origin of high catalytic activity of ZnO nanotetrapods for decomposition of ammonium perchlorateCrystEngComm, 16(2014)570 [PDF]
  13. Hu Long, Tielin Shi, Shulan Jiang, Shuang Xi, Rong Chen, Shiyuan Liu, Guanglan Liao, Zirong Tang "Synthesis of nanowire self-assembled hierarchical ZnCo2O4 shell/Ni current collector core as binder-free anodes for
    high-performance Li-ion batteries
    " Journal of Materials  Chemistry A, 2 ( 2014) 3741 [PDF]
  14. Qingbo Wang, Yanwei Wen, Rong Chen*, Bin Shan*, "A hybrid functional study of the electronic and optical properties of tetragonal PbO-type phase of ZnO under
    Journal of Alloys and Compounds, 586(2014)611 [PDF]
  15. Xiaojian Tan, Hezhu Shao, Yanwei Wen, Huijun Liu and Guoqiang Liu*, "Three-dimensional hybridized carbon networks for high performance thermoelectric applicationsRSC Advances,  4 (2014)  42234 [PDF]


  1. D.F. Hou, X.L. Hu*, Y.W. Wen, B. Shan*, P. Hu, X.Q. Xiong, Y. Qiao, and Y.H. Huang, "Electrospun sillenite Bi12MO20 (M = Ti, Ge, Si) nanofibers: general synthesis, band structure, and photocatalytic
    Physical Chemistry Chemical Physics, 15 (2013)20698 [PDF]
  2. Q.B. Wang, Y.W. Wen, R. Chen*, and B. Shan* , "A hybrid functional study of the electronic and optical properties of tetragonal PbO-type phase of ZnO under
    Journal of Alloys and Compounds, 586 (2013)611 [PDF]
  3. W.J. Yang, B. Ma, W.C. Wang, Y.W. Wen, D.W. Zeng*, and B. Shan*, "Enhanced photosensitized activity of BiOCl-Bi2WO6 heterojunction by effective interfacial charge transferPhysical Chemistry Chemical Physics, 15 (2013) 19387 [PDF]
  4. X. Liu, Y.W. Wen*, Z.Z. Chen, H. Lin, R. Chen, K. Cho, and B. Shan*, "Modulation of Dirac points and band-gaps in graphene via periodic fullerene adsorptionAIP Advances, 3 (2013) 052126 [PDF]
  5. Y. W. Wen, X. Liu, X.B. Duan, K. Cho, R. Chen*, and B. Shan* , "Theoretical Study of sp2?sp3 Hybridized Carbon Network for Li-ion Battery AnodeJournal of Physical Chemistry C , 117(2013)4951 [PDF]
  6. Y.W. Wen, X. Liu, X.B. Duan, R.Chen*, and B. Shan* , "First-principles study of the structural, energetic and electronic properties of C20-carbon nanobudsModelling Simul. Mater. Sci. Eng, 21(2013)035006 [PDF]
  7. W.J. Yang, Q. Peng, R. Chen, Y.W. Wen*, B. Shan , "Correlation between Hydrophilicity and Surface Aggregation in Anodized TiO2 Nanotube ArraysPhysics Procedia, 48(2013)220 [PDF]
  8. Wenjie He, Bo Chu, Rui Gu, Haitao Zhang, B. Shan, R. Chen"The Application of Generalized Predictive Control in the Radiant Heating Atomic Layer Deposition ReactorIEEE ISAM Proc, 2013 [PDF]
  9. K. Cao, Z.L. Ren, S.M. Xiang, B. Shan, and R. Chen*, "Atomic layer deposition of nanoparticles on self-assembled monolayer modified silicon substrateMater. Res. Soc. Symp. Proc, Vol. 1546(2013)  [PDF]
  10. B. Ma, Y.W. Wen*, X. Liu, and B. Shan*, "Electronic transport properties of atomic scale graphene metal side contactMater. Res. Soc. Symp. Proc, Vol. 1546, (2013) DOI:10.1557/opl(2013)865  [PDF]
  11. X.Q. Zhou,Y. Zhang, Z.Q. Dong, S.Y. Liu, C.W. Zhang,B. Huang, K. Cao, B. Shan, R. Chen*, "Ellipsometry Study on Nanoparticles Grown by Atomic Layer DepositionMater. Res. Soc. Symp. Proc, Vol. 1546(2013)  [PDF]
  12. T. Zhou, H.W. Jiang, Y. Xiao, Y.B. Yao, B. Shan, and R. Chen*, "Single Wafer Atomic Layer Deposition Reactor DesignAdvaned Materials Research, Vol. 668 (2013) 7678  [PDF]
  13. Bin Huang, Yifu Guo, Yunlong Tian, Yanwei Wen, Bin Shan, Rong Chen*, "Concentration Effect on Anodizing Aluminum Oxide Formation and its Application in Fabrication of Fish-bone like
    ECS Trans, 50 (37)(2013) 279  [PDF]
  14.  Y.W. Wen, H.J. Liu, L. Pan, X.J. Tan, H.Y. Lv, J. Shi, X.F. Tang, "Reducing the thermal conductivity of silicon by nanostructure PatterningApplied Physics. A, 110 (2013) 93-98[PDF]


  1. W. Wang, G. McCool, N. Kapur, G. Yuan, B. Shan, M. Nguyen, U. Graham, B. Davis, G. Jacobs, K. Cho, and X. Hao, "Mixed-Phase Oxide Catalyst Based on Mn-Mullite (Sm,Gd)Mn2O5 for NO Oxidation in Diesel ExhaustScience, 337 (2012)832  [PDF]
  2. C. Gong, D. Hinojos, W. Wang, N. Nijemt, B. Shan, K. Cho, and Y. J. Chabal, "Metal-Graphene-Metal Sandwich Contacts for Enhanced Interface Bonding and Work Function Control" American Chemical Society  Nano, 6(2012)5381  [PDF]
  3. H. Lin, Y.W Wen, C.X. Zhang, L.L. Zhang, Y.H. Huang, B. Shan*, and R. Chen, "A GGA+U Study of Electronic Conductivity and Lithium Diffusion in Vanadium Doped LiFePO4Solid State Communications, 152 (2012)999  [ PDF]
  4. J. Cao, Z. Xie, X.B. Duan, Y. Dong, Z. Wang, J. Xu, B. Liang, B. Shan, J. Ye, D. Chen, G. Shen, "Visible-light-driven photocatalytic and photoelectrochemical properties of porous SnSx (x=1,2) architecturesCrystEngComm, 14 (2012), 3163  [PDF]
  5. W. Wang, W. Yang, R. Chen, X. Duan, Y. Tian, D. Zeng*, and B. Shan*, "Investigation of band offsets of interface BiOCl:Bi2WO6: a first-principles study" Physical Chemistry Chemical Physics, 14(2012) 2450  [ PDF]
  6. R. Chen, Z. Chen, B. Ma, X. Hao, N. Kapur, J. Hyun, K. Cho*, and B. Shan*, "CO Adsorption on Pt(111) and Pd(111) Surfaces: A First-Principles Based Lattice Gas Monte-Carlo StudyComputational and Theoretical Chemistry, 987 (2012)77  [PDF]
  7. L. Pan, H.J. Liu, Y.W. Wen, X.J. Tan, H.Y. Lv, J. Shi, X.F. Tang, "Magnetic and electronic properties of silicane with hydrogen vacancies on the surfaceApplied. Surface. Science, 258(2012) 10135 [PDF]
  8. H.Y. Lv, H.J. Liu, X.J. Tan, L. Pan, Y.W. Wen, J. Shi, X.F. Tang,  "The properties of BiSb nanoribbons from first-principles calculationsNanoscale, 4(2012)511 [PDF]
  9.  X.J. Tan, H.J. Liu, Y.W. Wen, H.Y. Lv, L. Pan, J. Shi, X.F. Tang,  "Optimizing the thermoelectric performance of zigzag and chiral carbon nanotubes" Nanoscale Research Letters7 (2012)116 [PDF]
  10. X.B. Duan, Z.Z. Chen, N. Kapur, X. Hao, K. Cho, and B. Shan*, "Development and Application of Chen-Mobius Lattice Inversion Potential for PdAu AlloyMater. Res. Soc. Symp. Proc  [ PDF]
  11. Weichao Wang, Cheng Gong, Bin Shan, Robert M. Wallace, and Kyeongjae Cho, "Sulfur Passivation Effect on HfO2/GaAs Interface: A First-Principles Study" Applied Physics Letters, 98 (2011) 232113  [ PDF]
  12. Z.Z. Chen, B. Shan*, R. Chen*"Electronic origin of the phase transition in ternary alloy Mo(Si1-x,Alx)2Applied Physics Letters, 98 (2011) 101903  [PDF]
  13. Noureddine Tayebi, Yuegang Zhang, Robert J. Chen, Quan Tran, Rong Chen, Yoshio Nishi, Qing Ma, Valluri Rao, "An ultraclean tip-wear reduction scheme for ultrahigh density scanning probe-based data storage" , American Chemical Society Nano, 4 (10)(2010) 5713 [PDF]
  14. C. Gong, G. Lee, B. Shan, E.M. Vogel, R.M. Wallace, and K. Cho, "First-Principles Study of Metal-Graphene InterfacesJournal of Applied Physics,108 (2010) 123711  [ PDF]
  15. N. Kapur, B. Shan, J. Hyun, L. Wang, S. Yang, J.B. Nicholas, and K. Cho, "First Principles Study of CO Oxidation on Bismuth Promoted Pt(111) SurfacesMolecular Simulation,1029-0435 (2011 Coverage page article)  [PDF]
  16. Y. W. Wen, H. J. Liu, L. Pan, X.J. Tan, H. Y. Lv, J. Shi, X. F. Tang,  "A triplet form of (5, 0) carbon nanotube with higher hydrogen storage capacityJournal of Physical. Chemistry. C, 115(2011)9227 [PDF]
  17.  X.J. Tan, H.J. Liu, Y.W. Wen, H.Y. Lv, L. Pan, J. Shi, X.F. Tang, "Thermoelectric Properties of Ultrasmall Single-Wall Carbon Nanotubes", Journal of Physical. Chemistry. C, 115 (2011)21996[PDF]
  18.  L. Pan, H.J. Liu, Y.W. Wen, X.J. Tan, H.Y. Lv, J. Shi, X.F.Tang, "First-principles study of monolayer and bilayer honeycomb structures of group-IV elements and their binary
    Physics Letters A, 375(2011) 614 . [PDF]
  19. B. Shan*, and K. Cho , "Oxygen Dissociation on Nitrogen-doped Single Wall Nanotube: A First-principles StudyChemical Physics Letters, 492(2010)131  [PDF]
  20. N. Kapur, J. Hyun, B. Shan, J.B. Nicholas, K. Cho, "Ab-Initio Study of CO Hydrogenation to Oxygenates on Reduced Rh Terraces and Stepped SurfacesJournal of Physical Chemistry C, 114(2010)10171  [PDF]
  21. C Gong, G Lee, W Wang, B. Shan, E. M. Vogel, R. M. Wallace, and K. Cho, "First-Principles and Quantum Transport Studies of Metal-Graphene End Contacts" Mater. Res. Soc. Symp. Proc, Vol. 1259(2010) S14-35  [PDF]
  22. Y.W. Wen, H.J. Liu, X.J. Tan, L. Pan, J. Shi, "First-principles study of alkali-atom doping in a series of zigzag and armchair carbon nanotubes" Journal of Applied. Physics, 107(2010)034312 [PDF]
  23.  Y.W. Wen, H. J. Liu, L. Miao, Y. Hu, "Theoretical study of alkali atom doped outside 4 Å carbon nanotubes" 10(2010)5399 [PDF]
  24.  Y.W. Wen, H.J. Liu, X.J. Tan, L. Pan, J. Shi, "Energetics of Stone-Wales defects in 4 Å carbon nanotubes",  Journal. Nanoscience and Nanotechnology, 10(2010)2332 [PDF]
  25.  H.Y. Lv, H.J. Liu, L. Pan, Y.W. Wen, X.J. Tan, J. Shi, X.F. Tang, "Enhanced thermoelectric performance of (Sb0.75Bi0.25)2Te3 compound from first-principles calculationsApplied Physical Letters96(2010)142101[PDF]
  26.  H.Y. Lv, H.J. Liu, L. Pan, Y.W. Wen, X.J. Tan, J. Shi, X.F. Tang, "Structural, electronic, and thermoelectric properties of BiSb nanotubes" Journal of Physical  Chemistry C, 114 (2010)21234[PDF]
  27.  L. Pan, H.J. Liu, Y.W. Wen, X.J. Tan, H.Y. Lv, J. Shi, "Energetics and electronic properties of small diameter Si and Ge nanotubesJournal of Computational and Theoretical  Nanoscience, 7(2010) 1935[PDF]
  28. B. Shan*, L. Wang, S. Yang, Y. Zhao, J. Hyun, J.B. Nicholas and K. Cho, "First-principles-based embedded atom method for PdAu nanoparticles" Physical Review B, 80 (2009) 035404  [PDF]
  29. B. Shan*, Y. Zhao, J. Hyun, N. Kapur, J.B. Nicholas and K. Cho*, "Coverage Dependent CO Adsorption Energies from First-Principles" Journal of Physical Chemistry C, 113 (2009) 6088  [PDF]
  30. B. Shan*, N. Kapur, J. Hyun, L. Wang, J.B. Nicholas, and K. Cho*, "CO-Coverage-Dependent Oxygen Dissociation on Pt(111) Surface" Journal of Physical Chemistry C, 113 (2009) 710  [PDF]
  31. B. Shan*, J. Hyun, N. Kapur, S. Yang, J.B. Nicholas and K. Cho, "Monte-Carlo Simulations of PdAu Bimetallic Alloy Surface under Realistic CO Coverage" Mater. Res. Soc. Symp. Proc, Vol. 1177(2009) Z02-06  [PDF]
  32. X. Hao, B. Shan, J. Hyun, N. Kapur, K. Fujdala, T. Truex and K. Cho, "Experimental and Theoretical Study of CO Oxidation on PdAu Catalysts with NO Pulse Effects" Topics in Catalysis, 1022-5528 (2009)  [PDF]
  33. Y.W. Wen, H.J. Liu, L. Miao, L. Pan, J. Shi, "Electronic and electrochemical properties of Li-doped carbon nanotube-zeolite complex" Physical Chemistry Chemical. Physics, 11(2009)632[PDF]
  34.  L. Miao, H.J. Liu, Y.W. Wen, X. Zhou, C.Z. Hu, J. Shi, "Binding energies and electronic properties of hydrogen adsorptions on 4-Å carbon nanotubes" Journal of Computational and Theoretical Nanoscience, 6 (2009) 369[PDF]
  35. B. Shan*, L. Wang, J. Hyun, S. Yang, Y. Zhao, and J.B. Nicholas, "Dissociative Adsorption of O2 on Clean and CO-precovered Pt Surfaces" Mater. Res. Soc. Symp. Proc, Vol. 1084, (2008) S03-02  [PDF]
  36. B. Shan*, L. Wang, J. Hyun, S. Yang, Y. Zhao, and J.B. Nicholas, "CO Coverage Effects on Pt (111) from First-Principles Calculations" Mater. Res. Soc. Symp. Proc, Vol. 1084 (2008) S05-01  [PDF]
  37. Xirong Jiang, Rong Chen, Stacey F. Bent, "Spatial control over atomic layer deposition using microcontact-printed resists" Surface and  Coatings. Technology, 21(2007)8799. [PDF]
  38. Bin Shan and Kyeongjae Cho “First-principles study of work functions of double-wall carbon nanotubesPhysical Review B, 73 (2006) 081401  [PDF]
  39. A. Nojeh, B. Shan, K. Cho, and R.F.W. Pease, "Ab initio Modeling of the Interaction of Electron Beams and Single-Walled Carbon Nanotubes" Physical Review Letters, 96 (2006) 056802  [PDF]
  40. P. Leu, B. Shan, K. Cho, "Surface chemical control of the electronic structure of silicon nanowires: Density functional calculations" Physical Review B, 73 (2006) 195320  [PDF]
  41. Rong Chen, Stacey F. Bent, "Chemistry for positive pattern transfer by area-selective atomic layer deposition" Advanced. Materials18(2006)1086. [PDF]
  42. Rong Chen, Stacey F. Bent, "Highly stable monolayer resists for atomic layer deposition on germanium and silicon" Chemistry of Materials, 18(2006)3733 [PDF]
  43. Bin Shan and Kyeongjae Cho, "First-Principles Study of Band Gap Change in Deformed NanotubesApplied Physics Letters, 87 (2005) 173109  [PDF]
  44. Bin Shan and Kyeongjae Cho, "First Principles Study of Work Functions of Single Wall Carbon NanotubesPhysical Review Letters, 94 (2005) 236602  [PDF]
  45. Rong Chen, Hyoungsub Kim, Paul C. McIntyre, David W. Porter, Stacey F. Bent, "Achieving area-selective atomic layer deposition on patterned substrates by selective surface modification" Applied Physics Letters, 86(2005)191910. [PDF]
  46. Rong Chen, Hyoungsub Kim, Paul C. McIntyre, Stacey F. Bent, "Investigation of self-assembled monolayers as deactivating agents for atomic layer deposition of HfO2 high-k gate dielectric" Chemistry of Materials, 17(2005)536. [PDF]
  47. Bin Shan and Kyeongjae Cho, "Ab initio study of Schottky barriers at metal-nanotube contactsPhysical Review B, 70 (2004) 233405  [PDF]
  48. Rong Chen, Hyoungsub Kim, Paul C. McIntyre, Stacey F. Bent, "Self-assembled monolayer resist for atomic layer deposition of HfO2 and ZrO2 high-k gate dielectrics"  Applied Physics Letters, 84(2004)4017 [PDF]
  49. Yuhui Cheng, Lei Liu, Yao Fu, Rong Chen, Xiaosong Li, Qingxiang Guo, "Counterion effects on the cation-pi interaction between alkaline earth cations and benzeneJournal of  Physical  Chemistry. A, 106(2002)11215 [PDF]
  50. Lei Liu, Yuhui Cheng, Yao Fu, Rong Chen, Qingxiang Guo, "The nonpolar resonance effects and the non-hammett behaviorsJournal of  Chemical Information ang Computer, Science 4220021164 [PDF]
  51. Rong Chen, Yuhui Cheng, Lei Liu, Xiaosong Li, Qingxiang Guo, "Pi-type and sigma-type cation-pi complexes of atomic cations" Research on Chemistry Intermediats, 28(2002)41 [PDF]
  52. Rong Chen, Kechun Zhang, Lei Liu, Xiaosong Li, Qingxiang Guo, "Substituent effects in X-C C-H center dot center dot center dot NH3 (or OH2, FH) hydrogen bonding" Chemical. Physics. Letters, 338(2001) 61 [PDF]
  53. Rong Chen, Kechun Zhang, Lei Liu, Qingxiang Guo, "A quantum chemistry study on the structure and properties of a novel stable strained cyclophaneResearch on Chemistry. Intermediats, 27(2001)911 [PDF]