Ti_(3)C_(2)电极材料的密度泛函理论计算  

Density Functional Theory Calculations of Ti_(3)C_(2) Electrode Material

作　　者：司雪 李卓 王思奇 杨鑫林 佘维汉 徐强[2] 杨光敏 SI Xue;LI Zhuo;WANG Siqi;YANG Xinlin;SHE Weihan;XU Qiang;YANG Guangmin(College of Physics,Changchun Normal University,Changchun 130032,China;College of Prospecting and Surveying,Changchun Institute of Technology,Changchun 130012,China)

机构地区：[1]长春师范大学物理学院,长春130032 [2]长春工程学院勘查与测绘学院,长春130012

出　　处：《吉林大学学报（理学版）》2022年第1期163-166,共4页Journal of Jilin University:Science Edition

基　　金：吉林省自然科学基金(批准号:YDZJ202101ZYTS158);吉林省教育厅科学技术研究项目(批准号:JJKH20200828KJ);长春师范大学自然科学基金(批准号:001010);长春师范大学研究生科研创新项目(批准号:[2020]第053号).

摘　　要：研究H—,—O—,F—三种基团在Ti_(3)C_(2)表面的吸附,通过密度泛函理论模拟计算吸附后结构的电子性质和量子电容.结果表明:3个相邻C原子中心处的正上方是最佳吸附位;基团吸附可调制Ti_(3)C_(2)的电子结构;Ti_(3)C_(2)表面吸附H—基团的量子电容提升效果最好,且在负偏压下具有较高的电荷积累能力.We studied the adsorption of three groups of H,O and F on the surface of Ti_(3)C_(2),the electronic properties and quantum capacitance of the adsorbed structure were calculated by density functional theory simulation.The results show that the best adsorption site is directly above the center of three adjacent carbon atoms,the electronic structure of Ti_(3)C_(2) can be modulated by the adsorption of the groups.The quantum capacitance enhancement effect of adsorbing H group on Ti_(3)C_(2) surface is the best,and it has higher charge accumulation ability under negative bias voltage.

关 键 词：电子结构 量子电容 密度泛函理论 

分 类 号：TB303[一般工业技术—材料科学与工程]