论文摘要
The influence of Cr doping on the surface characteristics of Ni metal, including the surface energy, work function,adsorption and dissociation, has been investigated by means of first-principles calculation based on density functional theory. The results reveal that with the increase in Cr doping amount, the surface energies for all（111）,（110） and（100）surfaces increase, whereas the work functions of（111） and（100） surfaces decrease followed by an increase and that of（110） surface has been decreasing. On the typical Ni（111） and Ni-Cr（111） surfaces, the adsorption energies follow the sequence O > OH > H > H2O, and the doping of Cr increases the chemical activity of surfaces leading to the improvement of adsorption energies. The H2O dissociating to OH and H is easier than the subsequent OH dissociating to O and H. The addition of Cr into Ni surface decreases the energy barriers and significantly increases the reaction rate constants.
论文目录
文章来源
类型: 期刊论文
作者: Xian-Feng Sun,Hai-Tao Wang,En-Hou Han
来源: Acta Metallurgica Sinica(English Letters) 2019年04期
年度: 2019
分类: 工程科技Ⅰ辑
专业: 金属学及金属工艺
单位: CAS Key Laboratory of Nuclear Materials and Safety Assessment,Institute of Metal Research,Chinese Academy of Sciences,School of Materials Science and Engineering,University of Science and Technology of China
基金: supported by the National Key Research and Development Program of China (Grant No. 2017YFB0702100) in the Proof
分类号: TG146.15
页码: 461-470
总页数: 10
文件大小: 576K
下载量: 15