Adsorption of O-2 on the M doped (M = Fe, Co, Al, Cu, and Zn) SiC sheets: DFT study

被引：5
|
作者：
Sun, Lihui [1 ]
Hu, Jifan [2 ]
机构：
[1] Laiwu Vocat & Tech Coll, Key Lab Powder Met Adv Mfg Laiwu, Laiwu 271100, Peoples R China
[2] Shandong Univ, Dept Phys, State Key Lab Crystal Mat, Jinan 250100, Shandong, Peoples R China
来源：
COMPUTATIONAL CONDENSED MATTER | 2018年 / 16卷
关键词：
SiC sheet; M doping; Density functional theory; Adsorption;
D O I：
10.1016/j.cocom.2018.e00323
中图分类号：
O469 [凝聚态物理学];
学科分类号：
070205 ;
摘要：
Adsorption of O-2 on the M doped SiC sheets (M = Fe, Co, Al, Cu, and Zn) have been studied by density functional theory. We found that M-Si doped SiC sheets have the higher structural stability than Mc doped SiC sheets. Compared with pure SiC sheet, M-C doped SiC sheets have the larger adsorption energy to O-2. When O-2 molecule is adsorbed away from and on M site, the most stable adsorption structures are the Co-C and Cu-C doped SiC sheets respectively. Density of state (DOS) of the most stable structures are calculated to investigate the adsorption process. Based on calculated results, the M-C doped SiC sheets are more suitable for adsorption of O-2. (C) 2018 Elsevier B.V. All rights reserved.
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页数：5
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