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
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.
引用
收藏
页数:5
相关论文
共 50 条
[41]   Density functional theory study of CO2 adsorption on metal (M=Li, Al, K, Ca) doped MgO [J].
Zhao, Weiling ;
Huang, Zhiling ;
Shen, Hui ;
Li, Xianglong ;
Zhao, Shaofen ;
Xie, Bo ;
Xia, Shengjie .
MOLECULAR CATALYSIS, 2024, 553
[42]   DFT STUDY OF CO2 ADSORPTION OF CumCon(m plus n=2-7) CLUSTERS [J].
Huo Pei-Ying ;
Zhang Xiu-Rong ;
Yu Zhi-Cheng ;
Gao Kun ;
Zhu Jun .
SURFACE REVIEW AND LETTERS, 2018, 25 (07)
[43]   Enhanced quantum capacitance of MX4 (M = Fe, Co, Ni, Cu, and Zn; X = N, P) moieties embedded graphene: a DFT study [J].
Rani, Babita ;
Bubanja, Vladimir ;
Jindal, Vijay K. .
JOURNAL OF PHYSICS-CONDENSED MATTER, 2023, 35 (41)
[44]   Multifunctional effect of copper in bimetallic Cu-M/Al2O3 catalysts (M = Fe, Co, and Ni) for NH3 decomposition [J].
Im, Younghwan ;
Muroyama, Hiroki ;
Matsui, Toshiaki ;
Eguchi, Koichi ;
Kim, Youngmin ;
Chae, Ho-jeong .
APPLIED SURFACE SCIENCE, 2024, 669
[45]   DFT modeling of CO2 adsorption on Cu, Zn, Ni, Pd/DOH zeolite [J].
Smykowski, Daniel ;
Szyja, Bartlomiej ;
Szczygiel, Jerzy .
JOURNAL OF MOLECULAR GRAPHICS & MODELLING, 2013, 41 :89-96
[46]   DFT Study of CO2 Adsorption on the Zn12O12 Nano-cage [J].
Baei, Mohammad T. .
BULLETIN OF THE KOREAN CHEMICAL SOCIETY, 2013, 34 (12) :3722-3726
[47]   Tuning the structural and electronic properties of GaN nanosheets through metal (M) co-doping (M = Cr, Mn, Fe, Co, Ni, Cu and Zn) to enhance the adsorption and sensing of CO gas [J].
Shabani, Ali ;
Roohi, Hossein .
MOLECULAR PHYSICS, 2025,
[48]   Influence of the hydroxylation of γ-Al2O3 surfaces on the stability and growth of Cu for Cu/γ-Al2O3 catalyst: A DFT study [J].
Li, Jingrui ;
Zhang, Riguang ;
Wang, Baojun .
APPLIED SURFACE SCIENCE, 2013, 270 :728-736
[49]   Synthesis of magnetic Fe3O4@PS-ANTA-M2+ (M = Ni, Co, Cu and Zn) nanospheres for specific isolation of histidine-tagged proteins [J].
Ge, Moyan ;
Zhang, Jiali ;
Gai, Zuoqi ;
Fan, Renshui ;
Hu, Songqing ;
Liu, Guo ;
Cao, Yong ;
Du, Xilong ;
Shen, Yi .
CHEMICAL ENGINEERING JOURNAL, 2021, 404
[50]   Density functional theory study of NO adsorption on the transition metal M (M=Cu, Fe and Mn) modified TiO2 surface [J].
Jiang, Meiyi ;
Yang, Kun ;
Liu, Yancheng ;
Yao, Li .
PHYSICA B-CONDENSED MATTER, 2023, 668