Adsorption and disproportionation of carbon monoxide on faceted-gold surfaces and edges

IF 2.1 4区化学 Q3 CHEMISTRY, PHYSICAL Surface Science Pub Date : 2024-06-07 DOI:10.1016/j.susc.2024.122533

David Khayata, Gil M. Repa, Lisa A. Fredin

引用次数: 0

Abstract

Localized surface plasmons (LSP) on faceted surfaces of gold nanoparticles enable carbon monoxide disproportionation to be driven at room temperature. In order to expand the known surfaces that catalyze this reaction, we explore the adsorption of carbon monoxide at top, long bridge, short bridge, and hole sites on gold (100), (110), (111), (211), and (311) faceted surfaces, as well as the reaction barriers for disproportionation at the lowest energy adsorption site on each surface and edges between two (311) surfaces and (100) and (110) surfaces. Generally, the less atomically dense, higher index facets promote both good adsorption and reactivity, and the edges show lower barriers for disproportionation. For most of the explored surfaces, adsorption directly on top of a gold atom is most favorable. The lowest activation energy for carbon monoxide disproportionation to amorphous carbon and carbon dioxide is predicted for two carbon monoxides adsorbed on top of atoms on the (311)/(311) edge.

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一氧化碳在刻面金表面和边缘的吸附和歧化作用

金纳米粒子刻面表面上的局部表面等离子体（LSP）可在室温下驱动一氧化碳歧化反应。为了扩展催化这一反应的已知表面，我们探索了一氧化碳在金（100）、（110）、（111）、（211）和（311）刻面表面的顶点、长桥、短桥和孔点的吸附情况，以及在每个表面上能量最低的吸附点和两个（311）表面与（100）和（110）表面之间边缘的歧化反应壁垒。一般来说，原子密度较低、指数较高的刻面具有良好的吸附性和反应性，而边缘的歧化障碍较低。对于大多数已研究过的表面来说，直接吸附在金原子上是最有利的。根据预测，吸附在 (311)/(311) 边缘原子顶部的两种一氧化碳歧化成无定形碳和二氧化碳的活化能最低。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Surface Science 化学-物理：凝聚态物理

CiteScore

3.30

自引率

5.30%

发文量

137

审稿时长

25 days

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.