Exploration of electronic structure and energy changes of cobalt–nickel on 1T-MoS2 surface

Author:

Wang Yanqing1,Yu Mengru1,Wu Beicheng1,Sun Zeyu2,Yu Xin3,Liu Zengguang1,Shang Tianqi1,Gu Huiwei1

Affiliation:

1. School of Materials Science and Engineering, China University of Mining and Technology, Xuzhou, China

2. School of Materials Science and Engineering, Beihang University, Beijing, China

3. School of Chemical Engineering, Beijing Institute of Technology, Beijing, China

Abstract

Molybdenum sulfide in the 1T phase (1T-MoS2) has been extensively studied because of its excellent properties and instability, but few studies have been carried out by first principles. The results of the authors’ in-depth study of the effect of cobalt (Co)–nickel (Ni) on 1T-MoS2 are as follows: in comparing with the standard structure, the standard group is used to judge the law of influence on a preliminary basis. The band structure, density of states and differential charge density of 1T-MoS2 are different from those of the standard group when cobalt–nickel is introduced alone. The difference becomes smaller when the proportion of cobalt and nickel is increased. The changes in energy were further studied by the authors’ group. After studying the change in energy barrier, it was found that the binding of cobalt and nickel on the surface of 1T-MoS2 is an energy absorption process, which causes the reaction barrier to become higher. With the increase in the proportion of cobalt and nickel, the reaction barrier increases significantly. The 1T-MoS2 transition barrier is the highest after co-introducing cobalt–nickel, so it is the most difficult to change, which is helpful in improving stabilization. This result is consistent with the previous preliminary study of the electronic structure.

Publisher

Thomas Telford Ltd.

Subject

Materials Chemistry,Surfaces, Coatings and Films,Process Chemistry and Technology

Cited by 7 articles. 订阅此论文施引文献 订阅此论文施引文献,注册后可以免费订阅5篇论文的施引文献,订阅后可以查看论文全部施引文献

同舟云学术

1.学者识别学者识别

2.学术分析学术分析

3.人才评估人才评估

"同舟云学术"是以全球学者为主线,采集、加工和组织学术论文而形成的新型学术文献查询和分析系统,可以对全球学者进行文献检索和人才价值评估。用户可以通过关注某些学科领域的顶尖人物而持续追踪该领域的学科进展和研究前沿。经过近期的数据扩容,当前同舟云学术共收录了国内外主流学术期刊6万余种,收集的期刊论文及会议论文总量共计约1.5亿篇,并以每天添加12000余篇中外论文的速度递增。我们也可以为用户提供个性化、定制化的学者数据。欢迎来电咨询!咨询电话:010-8811{复制后删除}0370

www.globalauthorid.com

TOP

Copyright © 2019-2024 北京同舟云网络信息技术有限公司
京公网安备11010802033243号  京ICP备18003416号-3