摘要
采用基于密度泛函理论第一性原理赝势平面波方法,对Co_(3)O_(4)及其掺杂Cu之后的几何结构,电子结构进行了计算分析。通过计算对比分析了Co_(3)O_(4)掺杂前后的能带图、总态密度图、分波态密度图,结果表明,Cu掺杂的晶格常数略微增大,键角变小。由于Cu元素的影响,在费米能级附近出现了杂质能级,说明掺杂Cu后能够较好的改善Co_(3)O_(4)的导电性,使其电子转移速率得以提升。计算结果为Co_(3)O_(4)掺杂改性作为电极材料提供了理论依据。
Based on the first principle of density general letter theory,the geometric structure of Co_(3)O_(4) and Cu-doped was calculated and analyzed.Application with calculating and comparing the energy band map,total state density graph and wave-splitted density graph before and after Co_(3)O_(4) doping,the results doped Cu showed that the lattice constant was slightly increased and the bond-angle became smaller.Moreover,impurity energy level appears near Fermi energy level,which revealed that the conductivity of Co_(3)O_(4) could be improved after doping Cu,so that the electron transfer rate was improved.The results provided a theoretical basis for Co_(3)O_(4) doping modification as an electrode material.
作者
薛伟
严大考
尹鹏冲
张聚豪
莫镕豪
李勇
Xue Wei;Yan Dakao;Yin Pengchong;Zhang Juhao;Mo Ronghao;Li Yong(School of Mechanical Engineering,North China University of Water Resources and Electric Power,Zhengzhou 450045,China;School of Materials,North China University of Water Resources and Electric Power,Zhengzhou 450045,China)
出处
《山东化工》
CAS
2022年第7期55-57,共3页
Shandong Chemical Industry
基金
2018河南省高校重点科研项目资助(18A480005)
华北水利水电大学研究生教育创新计划基金资助
华北水利水电大学大学生创新项目资助(静电纺丝制备多孔CuO电极材料及实际样品检测的实验研究)。
