Interplay between Covalent and Noncovalent Interactions in Electrocatalysis
Interplay between Covalent and Noncovalent Interactions in Electrocatalysis
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电催化中共价和非共价相互作用之间的相互作用
DOI：
10.1021/acs.jpcc.8b07534
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发表时间：
2018-10
影响因子：
3.7
通讯作者：
Chen Shengli
中科院分区：
文献类型：
--
作者：
Huang Jun;Chen Shengli
电催化已经发展到理解非共价相互作用如何与共价相互作用相互作用对于精确设计有效的电催化剂变得至关重要的程度。然而，促进这种理解的概念框架尚未缺失;现有的电催化理论通常忽略非共价相互作用。为了填补这一空白，这项研究提出了一个完善的理论，电催化添加一个非共价项，这是自洽的平均场双电层（EDL）模型到模型哈密顿量，除了电子相互作用项描述的安德森-牛顿模型和溶剂项的启发马库斯理论。应用绿色函数技术，使我们能够描绘的势能面，以查明多个状态沿着的反应途径，并进一步确定反应自由能和活化能。共价和非共价相互作用之间的多方面的相互作用是reve…
Electrocatalysis has been advanced to a point that understanding how noncovalent interactions interplay with covalent interactions becomes essential to precision design of efficient electrocatalysts. However, a conceptual framework for facilitating such understandings is yet missing; existing theories of electrocatalysis usually neglect noncovalent interactions. To fill in this gap, this study presents a refined theory of electrocatalysis by adding a noncovalent term that is self-consistently derived from a mean-field electrical double-layer (EDL) model into the model Hamiltonian, in addition to the electronic interaction term described by the Anderson–Newns model and the solvent term inspired by the Marcus theory. Applying the Green function technique allows us to portray the potential energy surface, to pinpoint multiple states along the reaction pathway and further to determine the reaction free energy and activation energies. Multifaceted interplay between covalent and noncovalent interactions is reve...
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