SEMINAR

The State Key Lab of 

High Performance Ceramics and Superfine Microstructure Shanghai Institute of Ceramics, Chinese Academy of Sciences

中 国 科 学 院 上 海 硅 酸 盐 研 究 所 高 性 能 陶 瓷 和 超 微 结 构 国 家 重 点 实 验 室 

Computational Design of Nanomaterials for Electrocatalysis

Gang Lu

California State University Northridge, USA

时间：2019 年 7 月8日（星期一）上午10:00 　  

地点：嘉定园区F楼5（1）会议室 　　  

欢迎广大科研人员和研究生参与讨论！ 

联系人：陈立东（69163505）

　　报告摘要： 

　　Past decades have witnessed tremendous advances in the development of novel nanomaterials for electrocatalysis. In this talk, I review our recent efforts to computationally design nanomaterials for electrocatalysis based on first-principles modeling. Several nanostructures, including nanoparticles/nanoplates, nanowires and near-surface alloys are examined for oxygen reduction reaction (ORR) and CO2 electroreduction (CO2RR). We have developed a multiscale computational framework to design core/shell nanoparticles for electrocatalysis. We proposed that generalized coordination number could be used as a descriptor to characterize CO2RR on metal surfaces based on which one can construct activity-volcano plots and derive theoretical overpotential limits on the surfaces. We also predicted a number of near-surface alloys and single-atom alloys which show promise of highly active and selective catalysts for formic acid, carbon monoxide, methanol, and ethylene production, while simultaneously suppress competing hydrogen evolution reaction. 

　　报告人简介: 

　　Prof. Lu received his Ph. D from Chinese Academy of Sciences while most of his Ph. D work was carried out in his current institution - California State University Northridge (CSUN). After a postdoc appointment at Harvard, Prof. Lu returned to CSUN as a faculty member in 2004 and was promoted to a full professor in 2009. He is the director of NSF-funded PREM center and the founding director of the Center of Excellence in Materials Innovation, both at CSUN. Prof. Lu spends significant research effort in developing first-principles based multiscale computational methods and has applied these methods to various important materials problems. Some of the problems relevant to electrocatalysis will be highlighted in the talk.