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
California State University Northridge, USA
时间：2019 年 7 月8日（星期一）上午10:00
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.
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.