硫在镍基合金钝化膜NiO表面吸附的第一性原理研究

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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