(adsbygoogle = window.adsbygoogle || []).push({}); In this paper, a series of self-assembled monolayers (SAMs) has been investigated as deactivating agents for the atomic layer deposition (ALD) of HfO2. Three important factors that determine the capacity of self-assembled monolayers to preven...
日期:2014-09-03 浏览:914次 阅读全文
(adsbygoogle = window.adsbygoogle || []).push({}); Recent experiments showed beneficial influence of vanadium doping on the electrochemical performance of lithium iron phosphate (LiFePO4) cathode materials. First-principles calculations have been performed to investigate the stability, electr...
日期:2014-09-03 浏览:772次 阅读全文
(adsbygoogle = window.adsbygoogle || []).push({}); Oxygen dissociation is one of the most critical steps in the CO oxidation reaction on transition metal surfaces. It has been shown both experimentally and theoretically that oxygen dissociation on clean platinum (Pt) surface proceeds via a p...
日期:2014-09-03 浏览:935次 阅读全文
(adsbygoogle = window.adsbygoogle || []).push({}); Cobalt-based perovskite catalysts showed excellent performance towards NO–NO2 oxidation. We systematically investigated the influence of different levels of Cu-doping on the catalytic performance of hexagonal phase LaCoO3(LaCo1-xCuxO3 (x= 0....
日期:2014-09-03 浏览:950次 阅读全文
(adsbygoogle = window.adsbygoogle || []).push({}); Sillenite Bi12MO20 (M = Ti, Ge, Si) nanofibers have been fabricated through a facile electrospinning route for photocatalytic applications. Uniform Bi12MO20 (M = Ti, Ge, Si) nanofibers with diameters of 100–200 nm and lengths of up to severa...
日期:2014-09-03 浏览:903次 阅读全文
(adsbygoogle = window.adsbygoogle || []).push({}); The impact of sulfur passivation on the structural and electronic properties of the HfO2 /GaAs interface is investigated by density functional theory with a hybrid functional. The gap states at the HfO2 /GaAs interface arise from three major...
日期:2014-09-03 浏览:1587次 阅读全文
(adsbygoogle = window.adsbygoogle || []).push({}); Metal-graphene contact is a key interface in graphene-based device applications, and it is known that two types of interfaces are formed between metal and graphene. In this paper, we apply first-principles calculations to twelve metal-graphe...
日期:2014-09-03 浏览:996次 阅读全文
(adsbygoogle = window.adsbygoogle || []).push({}); Single-walled carbon nanotubes are readily observable in a scanning electron microscope, which traditional models fail to explain. We present an ab initio model to explain how the electron beam can interact with these structures despite the ...
日期:2014-09-03 浏览:884次 阅读全文
(adsbygoogle = window.adsbygoogle || []).push({}); A systematic first-principles non-equilibrium Green’s function study is conducted on the contact resistance between a series of metals (Au, Ag, Pt, Cu, Ni, and Pd) and graphene in the side contact geometry. Different factors such as the term...
日期:2014-09-03 浏览:955次 阅读全文
(adsbygoogle = window.adsbygoogle || []).push({}); Single-walled carbon nanotubes are readily observable in a scanning electron microscope, which traditional models fail to explain. We present an ab initio model to explain how the electron beam can interact with these structures despite the ...
日期:2014-09-03 浏览:831次 阅读全文