摘要
采用密度泛函理论中的B3LYP方法研究了石墨烯中的单空位缺陷对铂原子(Pt)催化解离O_2分子的影响.计算发现O_2分子首先通过[2+1]或[2+2]环加成作用吸附在以单空位缺陷石墨烯为载体的Pt上(Pt-SV),并以不同的路径进行解离,吸附能分别为-158.23和-152.45kJ/mol.由于石墨烯片上单空位缺陷的存在,O_2分子更容易吸附在单空位缺陷处的Pt上,并且O_2在Pt-SV上解离的能垒(130.25kJ/mol)也明显比在Pt-pristine上解离的能垒低(76.23kJ/mol).因此石墨烯上单空位缺陷的存在提高增加了Pt的催化能力.
The influence of the single vacancy defects in graphene on the platinum catalyzed dissociation of oxygen has been studied by density functional theory calculation with B3 LYP method.The computational results shown that O_2 molecule firstly adsorbed on Pt-doped graphene by[2＋1]or[2＋2]cycloaddition,with the adsorption energies of-158.23and-152.45kJ/mol,respectively.Moreover,the adsorbed O_2 molecule can be dissociated in different pathways.Because the existing single vacancy defects of graphene,the dissociation barrier of O_2 on Pt-SV is lower than the oxygen molecule dissociation on the platinum catalyst supported the pristine graphene（130.25 and 76.23kJ/mol,respectively）.Thus,the presence of single vacancy defect on graphene greatly increase the catalytic ability of Pt atom.
作者
佟永纯
王清云
徐新建
王永成
TONG Yong-chun WANG Qing-yun XU Xin-jian WANG Yong-cheng(Key laboratory of Hexi Corridor Resources Utilization of Gansu,College of Chemistry and Chemical Engineering, Hexi University, Zhangye 734000, China College of Chemistry and Chemical Engineering, Northwest Normal University, Lanzhou 730070, China)
出处
《分子科学学报》
CSCD
北大核心
2017年第2期164-170,共7页
Journal of Molecular Science
基金
甘肃省自然科学基金青年基金计划项目(1606RJYG220)
甘肃省河西走廊特色资源利用重点实验室面上项目资助(XE1606)
关键词
单空位缺陷石墨烯
密度泛函理论
催化
O2
graphene with single-vacancy defect
density functional theory
catalysis
O2
