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化石能源的过度消耗导致了温室气体排放的增加，进而加剧了全球变暖的程度。为了缓解这一问题，研究人员一直在探索各种替代能源和绿色技术。其中，甲烷干重整（DRM）是一种非常有前景的技术，通过将天然气甲烷重整为合成气，不仅能够减少温室气体排放，还具有天然气回收和再利用的广阔前景。然而，传统的Ni基催化剂在DRM...
(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...
(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...
(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...
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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....
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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...
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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...
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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...
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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 ...
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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...