澳门2138cn太阳娱乐网站官网-在线登录

Past decades have witnessed tremendous advances in the development of novel nanostructured catalysts for electrochemical reactions. 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 develop a multiscale computational framework to design core/shell nanoparticles (NPs) for electrocatalysis. We discover universal relations between surface strain and adsorption energy of key intermediates on NPs, based on which one could computationally screen and design core/shell NPs of superior activities by varying the NP shape, size, thickness and chemical composition. We propose 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 predict that dimerized (111) surface yields the lowest possible overpotential on Cu for CO2RR to methane. We also propose a number of near-surface 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. Finally, we predict that penta-twinned Cu nanowires are excellent candidates for CO2RR thanks to the combination of ultrahigh mechanical strength, large surface-to-volume ratios and an abundance of under-coordinated adsorption sites. The work was supported by the US Army and the National Science Foundation.

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. His recent publications can be found at http://www.csun.edu/nsfprem/recent-publications-dr-lu.

报告二：太阳能燃料光催化材料的理性设计与构筑

报告人：张铁锐教授
时间：11月15日（周三）下午4:30
地点：澳门太阳娱乐网站官网一号楼210会议室
主持人：郭少军研究员

报告内容摘要：

太阳能是取之不尽、用之不竭的清洁能源。太阳能光催化分解水制氢和还原二氧化碳是有效利用太阳能实现太阳能-化学能转换的两种主要方式，也是科学界最具挑战的课题之一。实现光解水和还原二氧化碳反应的关键是开发高效光催化材料。最近几年，我们针对光催化材料的光吸收、光生电荷分离和表/界面反应等光催化领域科学问题，研究光催化材料的构效关系及其调控规律，并将其应用于设计和研制高性能光催化材料，通过调控能带与微观结构、构筑异质结构和改善反应动力学条件，实现光催化材料的理性设计合成和性能调控，取得重要研究进展。

报告人简介：

张铁锐，中国科学院理化技术研究所研究员、博士生导师，中科院“百人计划”，中国科学院光化学转化与功能材料重点实验室副主任。2017年当选英国皇家化学会会士。吉林大学化学学士（1994-1998），吉林大学有机化学博士（1998-2003）。之后，在德国（2003-2004）、加拿大（2004-2005）和美国（2005-2009）进行博士后研究。2009年底回国受聘于中国科学院理化技术研究所“百人计划”研究员。主要研究用于氢高效清洁制备和利用的纳米催化材料，在Adv. Mater.、Angew. Chem.、JACS等期刊上发表SCI论文140余篇，被引用5000多次，H指数40，申请国家发明专利26项（已授权18项），在国际会议上做特邀报告20余次。曾获皇家学会牛顿学者、国家“万人计划”-首批“青年拔尖人才支持计划”、国家基金委“优青”、中科院“百人计划”-结题优秀、德国“洪堡”学者奖、太阳能光化学与光催化领域优秀青年奖、第二届“SCOPUS寻找未来科学之星”材料领域银奖。兼任Science Bulletin副主编以及Scientific Reports等期刊任编委。现任中国化学会青年工作者委员会-委员，中国材料研究学会纳米材料与器件分会-理事，IAOEES-理事，中国感光学会光催化专业委员会-委员、第五届中国青年科技工作者协会-会员等学术职。

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