碳基纳米材料催化多相反应及电极反应的分子模拟研究初探
Carbon-based nanomaterials have been verified experimentally and theoretically as a kind of good catalysts in both heterogeneous reactions and electrochemistry.Therein,graphene,carbon nanotubes(CNTs),porous carbon,heteroatom-doped carbon and supported carbon are studied extensively.Based on the molecular modeling methods including quantum mechanics,first principle method and molecular dynamics,the correlation between the macro-performance and the micro-structure is being clearly interpreted step by step.Nevertheless,it remains ambiguous when it comes to some specific problems.For example,it is debatable for the activity origin of carbon-based catalysts in the oxygen reduction reaction(ORR).As a novel metal-free catalyst differing from metallic materials,it is challenging but critical to figuring out the restraint factors from atomic and electronic levels,which can guide the structural design of carbon-based catalysts with high chemical and/or electrochemical activity and stability.
催化剂 碳基纳米材料 多相反应 电极反应 分子模拟
Yuhang Li Hao Yu Hongjuan Wang Feng Peng
School of Chemistry and Chemical Engineering,South China University of Technology,Guangzhou,510640,China
国内会议
大连
中文
82-85
2016-09-24（万方平台首次上网日期，不代表论文的发表时间）