磷化钴(101)面析氢性能的第一性原理研究  

First Principle Study on CoP(101) Surface of Hydrogen Evolution Reaction

作　　者：王登兴 陶华龙[1] 张秋菊[2] 张志华[1] WANG Dengxing;TAO Hualong;ZHANG Qiuju;ZHANG Zhihua(School of Materials Science and Engineering,Dalian Jiaotong University,Dalian 116028,China;Institute of Materials Technology,Ningbo Institute of Industrial Technology,CAS,Ningbo 315201,China)

机构地区：[1]大连交通大学材料科学与工程学院,辽宁大连116028 [2]中国科学院宁波工业技术研究院材料技术研究所,浙江宁波315201

出　　处：《大连交通大学学报》2018年第2期85-88,93,共5页Journal of Dalian Jiaotong University

基　　金：国家自然科学基金资助项目(51372027;51472254)

摘　　要：计算了磷化钴(101)面的吸附氢自由能以及掺杂不同3d金属元素(Cr、Fe、Ni、Cu、Ga)对其析氢性能的影响.研究表明:掺杂Co元素周期表右边的元素(Ni、Cu、Ga)会提高其析氢性能,且掺杂位置和掺杂浓度对其自由能变化影响很大,研究结果为理解Co P及掺杂Co P的析氢反应性能提供了理论参考.The calculations on the free energy of CoP(101)surface and the effects of 3d metal elements(Cr,Fe,Ni,Cu and Co)doping on the activity of hydrogen evolution were investigated.The doping of Ni,Cu and Ga,the right side of the periodic table of Co,can improve the activity of hydrogen evolution,and doping with different position and concentration have a great influence on the free energy change.The result provides a unique perspective to understand CoP and the doped CoP of hydrogen evolution reaction activity and can be used to analyze other transition metal phosphide.

关 键 词：磷化钴 析氢反应 掺杂 

分 类 号：TQ116.2[化学工程—无机化工]