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文章编号： 1672-6987（2020）04-0063-07； DOI： 10.16351/j.1672-6987.2020.04.009
李毕军， 高洪涛*
(青岛科技大学 化学与分子工程学院，山东 青岛 266042)
摘要： 采用基于密度泛函理论的第一性原理方法研究了镍空位缺陷对Ni(OH)2的表面活性的影响。通过理论模拟Ni(OH)2最高活性表面和最易得到表面(实验最易得到表面)，并以Ni(OH)2(001)为例，讨论了表面缺陷和镍空位对表面性质的影响。研究表明：表面缺陷带来了更多的活性位点，使整个Ni(OH)2表面体系电子变得更加活泼，电子传输性能增加，体系由半导体相向金属相转变。尿素在镍缺陷Ni(OH)2(001)表面的吸附结果表明：Ni(OH)2(001)与尿素存在较强的相互作用，有利于二者的进一步反应。理论研究可为实验合成高活性Ni(OH)2催化剂提供理论依据。
关键词： 缺陷； 镍空位； Ni(OH)2(001)； 表面活性
中图分类号： TQ 138.1文献标志码： A
引用格式： 李毕军， 高洪涛. 镍空位缺陷对Ni(OH)2表面活性的影响\[J\]. 青岛科技大学学报（自然科学版）， 2020， 41（4）： 63-69.
LI Bijun, GAO Hongtao. Effect of nickel vacancy defects on surface activities of Ni(OH)2(001)\[J\]. Journal of Qingdao University of Science and Technology（Natural Science Edition), 2020， 41（4）： 63-69.
Effect of Nickel Vacancy Defects on Surface Activities of Ni(OH)2(001)
LI Bijun, GAO Hongtao
(College of Chemistry and Molecular Engineering, Qingdao University of Science and Technology，Qingdao 266042, China)
Abstract: The effect of nickel vacancy defects on the surface activity of Ni(OH)2 is studied by using the first principle method based on density functional theory (DFT). The highest active surface and the easiest surface which is the easiest to get in the experiment of Ni(OH)2 are simulated theoretically. Taking Ni(OH)2(001) as an example, the effects of surface defects and nickel vacancy on the surface properties are discussed.The results show that the surface defect brings more active sites, and the whole Ni(OH)2 surface system becomes more active and the electron transport property is increased, and the system is changed from the semiconductor to the metal phase. The adsorption of urea on the surface of nickel-deficient Ni(OH)2(001) shows that Ni(OH)2(001) has a stronginteraction with urea and is beneficial to the further reaction of both. The theoretical study can provide a theoretical basis for the experimental synthesis of high-activity Ni(OH)2 catalysts.
Key words: defects; nickel vacancy; Ni(OH)2(001); surface activity
收稿日期： 2019-08-24
基金项目： 山东省重点研发计划项目(2017GSF16105，2018GGX102004，2018GSF117007)；国家级大学生创新创业训练计划项目(201810426027).
作者简介： 李毕军（1994—），男，硕士研究生.*通信联系人.
