文献类型：期刊文献

中文题名：基于密度泛函理论的石墨化金属催化剂筛选

英文题名：Density functional theory calculations of metal catalyst for graphitization process

作者：王佳[1];刘程琳[2];王榕艳[2,3]

机构：[1]苏州工业职业技术学院精密制造工程系,江苏苏州215104;[2]华东理工大学资源与环境工程学院国家盐湖资源综合利用工程技术研究中心,上海200237;[3]中国科学院上海硅酸盐研究所,上海200237

年份：2020

卷号：39

期号：4

起止页码：11

中文期刊名：炭素技术

外文期刊名：Carbon Techniques

收录：CSTPCD;;北大核心:【北大核心2017】；

基金：中国博士后科学基金面上项目(2018M642096);上海市青年科技英才扬帆计划(19YF1453800);国家自然科学基金青年基金(51504099);苏州工业职业技术学院科研启动经费(2019kyqd006)。

语种：中文

中文关键词：密度泛函;石墨化;金属催化剂

外文关键词：Density functional theory;graphitization process;metal catalyst

摘要：石墨化可以提升石墨结构稳定性、降低石墨制品电阻率,是制备低电阻石墨的关键工序。石墨化催化剂能够有效地促进石墨化过程、降低石墨化过程能耗,筛选高效低成本的石墨化催化剂具有十分重要的意义。本文通过密度泛函理论计算了过渡金属、稀土金属与碳原子不同键合方式下的解离能,分析得出Fe、Ti等过渡金属及La、Ce和Pr等稀土金属能够催化石墨化,其中稀土金属La和Pr催化效果更为显著;通过计算YCn(n=3~6)和LaCn(n=3~20)团簇稳定能量,建立稀土金属-碳团簇稳定模型,分析稀土金属催化机理。研究表明,稀土金属倾向于与碳原子结合为类石墨片层团簇并与边缘碳原子相结合,催化石墨化。
Graphitization is a key process to prepare graphite with low resistance,which can improve stability of graphite structure and reduce resistivity of graphite products.Graphitization catalyst can effectively promote graphitization process and reduce energy consumption during graphitization,and it is significant to study and select catalyst with high-efficiency and low-cost for graphitization.In this study,the dissociation energies of carbon atoms bonding with different transition metals and rare earth metals were calculated by density functional theory to analyze the catalytic properties.The results show that transition metals such as Fe,Ti and rareearth metals such as La,Ce and Pr could catalyze graphitization,especially for La and Pr.The stable configurations for C-rare earth metal clusters were established by calculating stability energies of YC_n(n=3~6)and LaC_n(n=3~20)clusters,showing that rare earth metals tend to bond with carbon atoms to form graphite-like lamellar clusters and combine with edge carbon atoms,thus promoting graphitization process.