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围绕电化学催化问题,综述了密度泛函理论研究电极电势、电催化剂结构与物种的吸附脱附、电子转移以及电催化剂活性、稳定性的关系.电极电势与金属催化剂d带中心影响着电极表面物种的形成、吸附和脱附,通过催化剂合金化或表面修饰、载体-催化剂相互作用可实现催化剂d带中心的调控,寻找最优吸附强度的催化剂,以期提高催化活性;通过电极电势与催化剂的HOMO能级的调控,实现与电子受体物质LUMO能级的匹配,达到促进或抑制催化剂与电子受体物质之间电子转移的快慢.
The relationship between the electrode potential, the structure of the electrocatalyst and the species adsorption and desorption, electron transfer and the activity and stability of the electrocatalyst are reviewed by using the density functional theory (DFT). The electrode potential and the center of the metal catalyst zone d affect the surface of the electrode Species formation, adsorption and desorption can be controlled by catalyst alloying or surface modification and carrier-catalyst interaction to find the optimal d-band catalyst, in order to improve the catalytic activity; through the electrode potential and the catalyst HOMO energy level regulation, and the electronic acceptor material LUMO level match, to promote or inhibit the catalyst and electron acceptor material between the electronic transfer speed.