Materials Reports  2019, Vol. 33 Issue (Z2): 380-382 |
| METALS AND METAL MATRIX COMPOSITES |
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| First-principles Study of Sulfur Adsorption on NiO (100) Surface |
| HUANG Taiyu1, FAN Zhou2, LIU Jianyi3
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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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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.
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Published: 25 November 2019
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| Fund:This work was financially supported by the 2019 University-Level Scientific Research Project of Sichuan University of Arts and Sciences. |
| About author:: Taiyu Huang, joined the Sichuan University of Arts and Science in 2019. He is mainly engaged in the teaching and research of metal materials administration, published 6 research papers in CSCD and above. |
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