Density functional theory study of the water adsorption at Bi(111) electrode surface

被引:19
作者
Ivanistsev, Vladislav [2 ]
Nazmutdinov, Renat R. [1 ]
Lust, Enn [2 ]
机构
[1] Kazan State Technol Univ, Kazan 420015, Republic Tatars, Russia
[2] Univ Tartu, Inst Chem, EE-50411 Tartu, Estonia
基金
俄罗斯基础研究基金会;
关键词
Bi(111) electrode; Water adsorption; Density functional calculations; Cluster model; Electric double layer; CLUSTER-MODELS; DOUBLE-LAYER; BISMUTH; MOLECULES; METAL; ANIONS; FIELD; ELECTROREDUCTION; REORIENTATION; IMPEDANCE;
D O I
10.1016/j.susc.2010.07.028
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
The adsorption of a water molecule on a basal Bi(111) electrode surface, crystallising in the rhombohedral system, has been studied in the framework of cluster model. The quantum chemical calculations were performed at the Density Functional Theory (DFT) level and the electrical double layer effects were analysed by using an external electric field. In contrast to computational predictions reported previously for other metal surfaces, crystallising in the face-centred cubic or hexagonal close-packed systems, a hollow site for Bi(111) was found to be energetically the most preferable; the water adsorption energy amounts to -28 kJ mol(-1). In a wide range of surface charge densities the water molecule is bound preferentially through the O atom in orientation perpendicular to the surface plane. The Bi(111) hydrophilic properties are compared with those for other metals. Some adsorption characteristics of a hydrogen atom and a hydroxyl group at Bi(111) are reported as well, which give evidence in favour of the non-dissociative adsorption of water molecules. (C) 2010 Elsevier B.V. All rights reserved.
引用
收藏
页码:1919 / 1927
页数:9
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