First-principles study of adsorption and migration of alkali and alkaline earth metals (Rb, Cs, and Ba) on graphene
文献类型：期刊论文
| 作者 | Zhao, Ming2,3; Li, Xiaochen2; Fang, Shuoyang1,2; Jiang, Zhizhong2,3 ; Yu, Jie2,3
|
| 刊名 | APPLIED SURFACE SCIENCE
 |
| 出版日期 | 2023-02-01 |
| 卷号 | 610 |
| 关键词 | Metals adsorption Migration barrier Work function Defective graphene B O doping |
| ISSN号 | 0169-4332 |
| DOI | 10.1016/j.apsusc.2022.155505 |
| 通讯作者 | Jiang, Zhizhong(zhizhong.jiang@inest.cas.cn) ; Yu, Jie(yujie@inest.cas.cn) |
| 英文摘要 | The adsorption and migration characteristics of Rb, Cs, and Ba on pristine and defective graphene have been systematically investigated by utilizing the density functional theory (DFT) method, which could help address the challenges of developing novel anode materials of thermionic energy converters (TECs). In this work, we found that the work function of the adsorption system is lower as Cs is adsorbed on graphene compared with Rb and Ba, which indicates that the electron emission capability has been greatly improved. Computational results of defective graphene demonstrate that defect sites act as traps for metals. The diffusion near the Stone-Wales defect and vacancy is severely hindered and the migration barrier on the surface of B/O doped graphene is also slightly increased. Particularly, the work functions of all defective graphenes are significantly increased, which is attributed to the decrease in the probability of electric dipole formation and the increase of the absolute cohesive energy. O-containing defects are ubiquitous in graphene due to their low formation energies, and the lowest work function of defective graphene is 2.74 eV, which is reached after Cs adsorption at 2OC defect sites, whereas this is still expected to have detrimental effects on graphene-based anode materials. |
| WOS关键词 | ADATOM ADSORPTION ; DIFFUSION ; ENTRANSY ; PRISTINE ; DAMAGE |
| 资助项目 | National Magnetic Confinement Fusion Program of China[2018YFE0312200] ; National Natural Science Foundation of China[2180051117] ; Hefei Advanced Computing Center |
| WOS研究方向 | Chemistry ; Materials Science ; Physics |
| 语种 | 英语 |
| WOS记录号 | WOS:000883783700003 |
| 出版者 | ELSEVIER |
| 资助机构 | National Magnetic Confinement Fusion Program of China ; National Natural Science Foundation of China ; Hefei Advanced Computing Center |
| 源URL | [http://ir.hfcas.ac.cn:8080/handle/334002/130357]  |
| 专题 | 中国科学院合肥物质科学研究院 |
| 通讯作者 | Jiang, Zhizhong; Yu, Jie |
| 作者单位 | 1.North China Univ Water Resources & Elect Power, Sch Elect Power, Zhengzhou 450045, Peoples R China 2.Chinese Acad Sci, Inst Nucl Energy Safety Technol, Hefei Inst Phys Sci, Hefei 230031, Peoples R China 3.Univ Sci & Technol China, Hefei 230026, Peoples R China |
| 推荐引用方式 GB/T 7714 | Zhao, Ming,Li, Xiaochen,Fang, Shuoyang,et al. First-principles study of adsorption and migration of alkali and alkaline earth metals (Rb, Cs, and Ba) on graphene[J]. APPLIED SURFACE SCIENCE,2023,610. |
| APA | Zhao, Ming,Li, Xiaochen,Fang, Shuoyang,Jiang, Zhizhong,&Yu, Jie.(2023).First-principles study of adsorption and migration of alkali and alkaline earth metals (Rb, Cs, and Ba) on graphene.APPLIED SURFACE SCIENCE,610. |
| MLA | Zhao, Ming,et al."First-principles study of adsorption and migration of alkali and alkaline earth metals (Rb, Cs, and Ba) on graphene".APPLIED SURFACE SCIENCE 610(2023). |
入库方式： OAI收割
来源：合肥物质科学研究院
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