Ab initio molecular dynamics simulations of the adsorption of H2 on palladium surfaces.
Ab initio molecular dynamics simulations of the adsorption of H2 on palladium surfaces.
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H2 在钯表面吸附的从头算分子动力学模拟。
DOI：
10.1002/cphc.200900818
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发表时间：
2010
期刊：
影响因子：
--
通讯作者：
A. Gross
中科院分区：
文献类型：
--
作者：
A. Gross
氢与钯表面的相互作用代表了研究金属表面吸附和吸收的模型系统。理论气体-表面动力学研究通常集中在清洁表面上的吸附动力学。直到最近才有可能，电子结构代码的进步和计算机能力的提高的基础上，解决更复杂的问题的吸附动力学的预涂层表面。在这里，最近从头算分子动力学研究讨论，解决氢分子的吸附动力学氢和硫预覆盖的Pd表面。此外，氢原子在清洁Pd（100）上解离后的弛豫动力学也被给出。
The interaction of hydrogen with palladium surfaces represents a model system for the study of the adsorption and absorption at metal surfaces. Theoretical gas-surface dynamics studies have usually concentrated on the adsorption dynamics on clean surfaces. Only recently has it become possible, based on advances in electronic structure codes and improvements in computer power, to address the much more complex problem of the adsorption dynamics on precovered surfaces. Herein, recent ab initio molecular dynamics studies are discussed that address the adsorption dynamics of hydrogen molecules on hydrogen- and sulfur-precovered Pd surfaces. In addition, the relaxation dynamics of the hydrogen atoms after the dissociation on clean Pd(100) are presented.