从头算研究水与铜表面的相互作用。

Ab initio study of water interaction with a Cu surface.

机构信息

Condensed Matter Theory, Department of Theoretical Physics, AlbaNova University Center, Royal Institute of Technology (KTH), SE-106 91 Stockholm, Sweden.

出版信息

Langmuir. 2010 Nov 2;26(21):16267-70. doi: 10.1021/la101374r.

DOI:10.1021/la101374r

PMID:20804187

Abstract

We have performed a first principles investigation of water interaction with a Cu surface. The calculated surface energy of a Cu(100) slab is in reasonable agreement with experimental data. The energy of water dissociation is in agreement with experiment. The results of the ab initio calculations are compared to experimental data on hydrogen partial pressure. It is concluded that Cu(OH)(ads) is formed due to a reaction between Cu and anoxic water. The energy of the Cu(100) slab with OH and H adsorbed is lower than the energy of the same slab with an adsorbed water molecule.

摘要

我们对水与铜表面的相互作用进行了第一性原理研究。计算得到的 Cu(100) 表面能与实验数据吻合较好。水离解能与实验值一致。从头算的结果与氢分压的实验数据进行了比较。得出结论：Cu(OH)(ads)的形成是由于 Cu 与缺氧水之间的反应。吸附有 OH 和 H 的 Cu(100)表面的能量比吸附有单个水分子的相同表面的能量低。