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材料导报  2019, Vol. 33 Issue (Z2): 380-382    
  金属与金属基复合材料 |
硫在镍基合金钝化膜NiO表面吸附的第一性原理研究
黄泰愚1, 范舟2, 刘建仪3
1 四川文理学院,达州 635000;
2 西南石油大学材料科学与工程学院,成都 610500;
3 西南石油大学油气藏地质及开发工程国家重点实验室,成都 610500
First-principles Study of Sulfur Adsorption on NiO (100) Surface
HUANG Taiyu1, FAN Zhou2, LIU Jianyi3
1 Sichuan University of Arts and Science, Dazhou 635000;
2 School of Materials Science and Engineering, Southwest Petroleum University, Chengdu 610500;
3 State Key Laboratory of Oil and Gas Reservoir Geology and Exploitation, Southwest Petroleum University, Chengdu 610500
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摘要 采用基于密度泛函理论(DFT)的第一性原理计算方法,分析S在镍基合金钝化膜NiO表面吸附后的表面弛豫和电子结构。结果表明:S在NiO表面最稳定吸附位为桥位。S的吸附使得NiO表面带负电,因此S吸附后基底更加稳定。S在NiO表面的吸附主要为吸热过程,NiO表面对S原子有排斥作用。S吸附后与NiO表面的O原子发生键合作用,S与NiO表面O原子的耦合杂化使得O原子有轻微脱离NiO基底的趋势。
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关键词:  NiO  S  第一性原理  吸附    
Abstract: The adsorption of adatom sulfur on the NiO(100) surface is studied using projector-augmented-wave method based on density-functional theory. The results show that the favourable adsorption position of S on NiO surface is the bridge position.The adsorption of adatom sulfur on NiO surface is mainly an endothermic process, and NiO surface has a repulsion effect on adatom sulfur. After S adsorption, coupling hybridization between S and O atoms on the surface of NiO makes O atoms slightly break away from the NiO substrate.
Key words:  NiO    S    first-principles    adsorption
               出版日期:  2019-11-25      发布日期:  2019-11-25
ZTFLH:  TG146  
基金资助: 2019年度四川文理学院校级科研项目
通讯作者:  361799368@qq.com   
作者简介:  黄泰愚,2019年进入四川文理学院任教,主要从事金属材料的教学与科研以及行政管理,于CSCD及以上级别期刊发表科研论文6篇。
引用本文:    
黄泰愚, 范舟, 刘建仪. 硫在镍基合金钝化膜NiO表面吸附的第一性原理研究[J]. 材料导报, 2019, 33(Z2): 380-382.
HUANG Taiyu, FAN Zhou, LIU Jianyi. First-principles Study of Sulfur Adsorption on NiO (100) Surface. Materials Reports, 2019, 33(Z2): 380-382.
链接本文:  
http://www.mater-rep.com/CN/  或          http://www.mater-rep.com/CN/Y2019/V33/IZ2/380
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