期刊
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
卷 -, 期 -, 页码 1246-1252出版社
AMER CHEMICAL SOC
DOI: 10.1021/acs.jpclett.2c03684
关键词
-
Hydrogen dissociation on clean W(110) surfaces is inhibited by the precoverage of oxygen on the tungsten surface. Density functional theory and ab initio molecular dynamics are used to explain the influence of adsorbed O atoms on the H2 dissociation process at the atomic scale. The adsorbed O atoms act as repulsive centers, closing dissociation pathways and preventing the further approach and dissociation of H2 molecules.
Hydrogen molecules dissociate on clean W(110) surfaces. This reaction is progressively inhibited as the tungsten surface is precovered with oxygen. We use density functional theory and ab initio molecular dynamics to rationalize, at the atomic scale, the influence of the adsorbed O atoms on the H2 dissociation process. The reaction probability is calculated for kinetic energies below 300 meV and different O nominal coverages. We show that the adsorbed O atoms act as repulsive centers that modulate the dynamics of the impinging H2 molecules by closing dissociation pathways. In agreement with existing experimental information, H2 dissociation is absent for an O coverage of half a monolayer. The results show that the influence of O adsorbates on the dissociation dynamics on W(110) goes much beyond the blocking of possible H adsorption sites. Adsorbed O atoms create a sort of chemical shield at the surface that prevents further approach and dissociation of the H2 molecules.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据