Equilibrium coverage of halides on metal electrodes
Equilibrium coverage of halides on metal electrodes
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DOI：
10.1016/j.susc.2014.01.021
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发表时间：
2015-01-01
期刊：
影响因子：
1.9
通讯作者：
Gross, Axel
中科院分区：
文献类型：
--
作者：
Gossenberger, Florian;Roman, Tanglaw;Gross, Axel
用周期密度泛函理论研究了卤化物在Cu（111）和Pt（111）表面的吸附。作为电极电位的函数的卤化物的平衡覆盖率确定使用热力学方法，其中电化学环境没有明确考虑。对于所有考虑的系统，卤化物覆盖率在1/3和3/8之间应该在宽的电位范围内稳定。虽然与实验得到一些定量的差异，从计算中得出的定性趋势与实验观察是一致的。剩余的差异与实验的原因进行了讨论。(C)2014爱思唯尔有限公司版权所有。
The adsorption of halides on Cu(111) and Pt(111) has been studied using periodic density functional theory calculations. The equilibrium coverage of the halides as a function of the electrode potential was determined using a thermodynamic approach in which the electrochemical environment is not explicitly taken into account. For all considered systems, halide coverages between 1/3 and 3/8 should be stable over a wide potential range. Although some quantitative discrepancies with experiment are obtained, the qualitative trends derived from the calculations are consistent with experimental observations. The reasons for the remaining discrepancies with the experiment are discussed. (C) 2014 Elsevier B.V. All rights reserved.