Cu/Ag催化剂水吸附性的第一性原理研究

目前非铂的合金催化剂已成为研究重点。Cu/Ag 合金通过各组分间的协同作用能够增强其催化活性,降低催化剂成本,有实际的应用价值。利用Material Studio软件进行Cu/Ag双金属的不同晶面结构的能带、态密度以及对水分子吸附能的研究,以确定不同晶面的催化活性。结果表明,当铜(Cu)在上、银(Ag)在下的layer 2结构,以及水分子吸附在铜原子还是吸附在银原子两种情况下,吸附能均为负值,吸附体系均稳定,表明该结构具有最好的电催化性能。

First Principles Study on Water Adsorption Properties of Cu/Ag Structure

The research of alloy catalyst has become a research focus.Cu/Ag alloy is more easily controllable in composition,and its catalytic activity can be enhanced through the synergistic effect among the components.At the same time,the cost of catalyst is reduced,which makes it more practical in the field of catalysis.In this paper,the energy band and density of states of Cu/Ag with different structures are calculated by Material Studio software,and the stability of water molecules adsorption with different structures is studied.The results show that the adsorption energy of structure with silver at the top and silver at the bottom is negative.When the water molecule is adsorbed on copper or silver atoms,the adsorption system is stable,indicating that the structure has the best electrocatalytic performance.