报告题目：二维材料数据库(2DMatPedia)的构建及能源材料筛选范例

报告人：冯元平 教授
报告时间：2022年09月03日，09:30-11:30
报告地点：腾讯会议 723-169-730

报告摘要：New materials are essential and urgently needed for future technologies, but how to develop such materials in a fast and economical way is the challenge. Recently, materials Genome approach which integrates computational, data analytics and experimental research has emerged as a new paradigm for discovery of new materials. In this talk, besides an overview on this new paradigm and an outlook for the future, I will focus on our recent work in developing a materials genome for two-dimensional (2D) materials. 2D materials have attracted tremendous amount of interest because their unique properties are expected to lead to new technologies, including low power consumption, high efficiency energy storage and conversion devices. In an effort of systematic 2D materials discovery, we have been using both the top-down and the bottom-up approaches to generate 2D structures. On one hand, monolayer structures are theoretically exfoliated from layered three-dimensional structures by a topology-based algorithm. On the other hand, new 2D materials are systematically generated by chemical substitution of elements in known 2D compounds by similar elements. High throughput first-principles calculations are carried out to study their basic properties. The database, 2DMatPedia, is publicly available (http://www.2dmatpedia.org/) and provides a good starting point for further material screening, data mining, data analysis and artificial intelligence applications. A few materials design examples will be discussed, including high-throughput screening of transition metal single atom catalysts anchored on MoS2 for nitrogen fixation, high-throughput identification of exfoliable 2D materials with active basal planes for hydrogen evolution, high throughput computational screening of vertical 2D van der Waals heterostructures for high-efficiency excitonic solar cells, etc.

报告人简介：冯元平，1982年兰州大学本科毕业后，赴美国伊利诺理工大学深造。1987年获物理学博士学位。其后在美国普渡大学从事博士后研究三年。1990年加入新加坡国立大学，任教至今。冯元平多年来一直从事计算物理和材料方面的研究。近年来主要运用第一原理计算以及材料基因方法，研究新型材料的特性以及预测新材料。研究的材料包括稀磁半导体，石墨烯及其它二维材料，高介电常数氧化物，磁记录材料，自旋电子学材料和器件等。其中很多工作是在和实验研究紧密合作下完成。迄今共发表600余篇科学论文。从2007至2014年，冯元平曾出任新加坡国立大学物理系主任。之前曾任新加坡国立大学理学院副院长 (1999-2000)，新加坡国立大学理学院信息科学与应用中心主任 (1998-2001) 等职。冯元平目前还担任新加坡材料研究协会副会长，国际材料研究联合会 (IUMRS) 执委，第二副主席。冯元平于2012年当选为美国物理学会会士，2013年当选为亚太材料科学院院士。担任《国际计算材料与工程》季刊(International Journal of Computational Materials Science and Engineering)的主编，同时也是若干其他杂志(Progress in Natural Science: Materials International, Materials Transactions,等)的编委。