A density functional model for tuning the charge transfer between a transition metal electrode and a chemisorbed molecule via the electrode potential
A density functional model for tuning the charge transfer between a transition metal electrode and a chemisorbed molecule via the electrode potential
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DOI：
10.1063/1.1416126
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发表时间：
2001-12-08
影响因子：
4.4
通讯作者：
Brédas, JL
中科院分区：
文献类型：
--
作者：
Crispin, X;Geskin, VM;Brédas, JL
提出了一种简单的方法来预测极化过渡金属电极和电解质溶液中的化学吸附分子之间的电荷转移的大小。该方法是基于密度泛函理论（DFT）中定义的化学势的均衡。该系统是由一个金属簇，一个分子，和一组点电荷（抗衡离子）和使用来自DFT的方法评估的属性建模;具体来说，我们在这里研究的镍上的丙烯腈的化学吸附。这种方法使我们能够指出决定电荷转移的各种因素。结果表明，转移到化学吸附分子的电荷量与金属电极的极化呈线性增加。(C)2001年美国物理学会。
A simple approach is proposed to predict the magnitude of charge transfer between a polarized transition metal electrode and a chemisorbed molecule in an electrolytic solution. The approach is based on the equalization of the chemical potentials, as defined in density-functional theory (DFT). The system is modeled by a metal cluster, a molecule, and a set of point charges (counter ions) and the properties evaluated using methods derived from DFT; specifically, we study here the chemisorption of acrylonitrile on nickel. This approach allows us to point out the various factors determining the charge transfer. The results show a linear increase in the amount of charge transferred to the chemisorbed molecule with the polarization of the metal electrode. (C) 2001 American Institute of Physics.