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电化学  2014 

电化学催化的密度泛函研究

DOI: 10.13208/j.electrochem.130893, PP. 307-315

Keywords: 电化学催化,密度泛函理论,d带中心,电子转移,Fermi能级

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Abstract:

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.

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