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引用次数: 0
摘要
通过 DFT 计算表明，氧化银和氧化钯单层与 Mo(112) 表面结合，银或钯原子位于表面沟槽中，而 O 原子位于 Mo 表面行的位点上。表面固有的波纹有效地补偿了 O 原子和 Ag 或 Pd 原子大小的差异，从而使吸附的 AgO 和 PdO 层变得几乎平整，这就是典型的自由单层，从而促进了氧化物单层在表面上的放置。与 Mo(112) 上氧化物层相关的表面态要么明显高于 EF，要么明显低于 EF，这并不会导致这些层状系统的能带结构和 EF 附近的态密度发生任何明显变化。尽管如此，吸附的氧化物单层由于其吸附改良的结构，有望表现出有用的催化特性。
AgO and PdO monolayers on the Mo(112) surface: A DFT study
With performed DFT calculations it is shown that AgO as well as PdO monolayer is bound to the Mo(112) surface with Ag or Pd atoms lying in surface furrows and O atoms situated in sites on Mo surface rows. The intrinsic corrugation of the surface facilitates the placement of oxide monolayers on the surface by effectively compensating for the difference in the sizes of O and Ag or Pd atoms, resulting in the adsorbed AgO and PdO layers becoming almost flat, which is typical of free monolayers. The surface states associated with the oxide layers on Mo(112) are either significantly above or below the EF, which does not lead to any noticeable changes in the band structures and densities of states in the vicinity of the EF of these layered systems. Nevertheless, it can be expected that adsorbed oxide monolayers can exhibit useful catalytic properties due to the adsorption-modified structure of the layers.
期刊介绍：
Surface Science is devoted to elucidating the fundamental aspects of chemistry and physics occurring at a wide range of surfaces and interfaces and to disseminating this knowledge fast. The journal welcomes a broad spectrum of topics, including but not limited to:
• model systems (e.g. in Ultra High Vacuum) under well-controlled reactive conditions
• nanoscale science and engineering, including manipulation of matter at the atomic/molecular scale and assembly phenomena
• reactivity of surfaces as related to various applied areas including heterogeneous catalysis, chemistry at electrified interfaces, and semiconductors functionalization
• phenomena at interfaces relevant to energy storage and conversion, and fuels production and utilization
• surface reactivity for environmental protection and pollution remediation
• interactions at surfaces of soft matter, including polymers and biomaterials.
Both experimental and theoretical work, including modeling, is within the scope of the journal. Work published in Surface Science reaches a wide readership, from chemistry and physics to biology and materials science and engineering, providing an excellent forum for cross-fertilization of ideas and broad dissemination of scientific discoveries.
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