Structure and stability of beta-mo2c bulk and surfaces: a density functional theory study
文献类型：期刊论文
| 作者 | Shi, Xue-Rong1,2; Wang, Sheng-Guang1; Wang, Hui1,2; Deng, Chun-Mei1,2; Qin, Zhangfeng1; Wang, Jianguo1 |
| 刊名 | Surface science
 |
| 出版日期 | 2009-03-15 |
| 卷号 | 603期号:6页码:852-859 |
| 关键词 | Density functional calculations Beta molybdenum carbides Surface free energy |
| ISSN号 | 0039-6028 |
| DOI | 10.1016/j.susc.2009.01.041 |
| 通讯作者 | Wang, jianguo(iccjgw@sxicc.ac.cn) |
| 英文摘要 | Density functional theory calculations have been performed on the structure and stability of beta-mo2c bulk and the corresponding low-index surfaces. the eclipse configuration with a mo-c-mo-c stacking is the most stable, followed by the structure with a mo-c-mo-mo-c stacking where there is an empty carbon layer every fourth layer. for (001) and (100) surfaces, the pure c terminations are more stable than the pure mo terminations. for (010) and (111) surfaces, the mo terminations are more stable than the c terminations. for the (011) surface, the mixed mo/c termination is a little more stable than the mo termination. relaxation of these surfaces is moderate with no relaxation degree exceeding 12.8%. among these surfaces, the mixed mo/c termination of the (011) surface is the most stable with the lowest surface free energy, followed by the (101) surface and the tmo-2 termination of the (010) surface. (c) 2009 elsevier b.v. all rights reserved. |
| WOS关键词 | MOLYBDENUM CARBIDE CATALYSTS ; NEUTRON POWDER DIFFRACTION ; METAL HEMICARBIDES M2C1-X ; ADSORPTION ; MO2C ; ALPHA-MO2C(0001) ; ENERGY ; DFT ; TEMPERATURE ; THIOPHENE |
| WOS研究方向 | Chemistry ; Physics |
| WOS类目 | Chemistry, Physical ; Physics, Condensed Matter |
| 语种 | 英语 |
| WOS记录号 | WOS:000264921400006 |
| 出版者 | ELSEVIER SCIENCE BV |
| URI标识 | http://www.irgrid.ac.cn/handle/1471x/2397920 |
| 专题 | 中国科学院大学 |
| 通讯作者 | Wang, Jianguo |
| 作者单位 | 1.Chinese Acad Sci, State Key Lab Coal Convers, Inst Coal Chem, Taiyuan 030001, Shanxi, Peoples R China 2.Chinese Acad Sci, Grad Univ, Beijing 100039, Peoples R China |
| 推荐引用方式 GB/T 7714 | Shi, Xue-Rong,Wang, Sheng-Guang,Wang, Hui,et al. Structure and stability of beta-mo2c bulk and surfaces: a density functional theory study[J]. Surface science,2009,603(6):852-859. |
| APA | Shi, Xue-Rong,Wang, Sheng-Guang,Wang, Hui,Deng, Chun-Mei,Qin, Zhangfeng,&Wang, Jianguo.(2009).Structure and stability of beta-mo2c bulk and surfaces: a density functional theory study.Surface science,603(6),852-859. |
| MLA | Shi, Xue-Rong,et al."Structure and stability of beta-mo2c bulk and surfaces: a density functional theory study".Surface science 603.6(2009):852-859. |
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来源：中国科学院大学
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