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[纳米物理与器件实验室系列学术报告(96)] Discovery of solar fuels photoanode materials with a combination of high-throughput theory and experiment
时间: 2017年08月17日 15:00
地点: 中科院物理研究所A楼二层234会议室
报告人: Qimin Yan (严琪闽)

Department of Physics, Temple University

报告人简介:Qimin Yan: Assistant Professor, Department of Physics, Temple University, Philadelphia, USA.
2007-2012 Ph.D in Materials, University of California, Santa Barbara. Supervisor: Prof. Chris G. Van de Walle and Prof. Matthias Scheffler.
2003-2006 M. S. in Physics, Tsinghua University, China.
1999-2003 B. S. in Applied Physics, Xi'an Jiaotong University, China.
My research interest is to use combinations of data-driven technologies and first-principles computational methods to identify and exploit structure–property relationships in functional materials. My current research is aimed at the data-driven discovery of functional metal oxides and two dimensional materials. The ultimate goal is to develop first-principles computational algorithms and statistical learning methodologies to seek the design rules and accelerate the discovery, understanding, and development of advanced materials, such as semiconductors for solar energy conversion, multi-functional complex oxides, and efficient fuel production catalysts.

报告摘要:The discovery and design of new complex functional materials -- and an understanding of their emergent phenomena and functional behavior in terms of their chemical composition and atomic-scale structure -- is a grand challenge. In this talk, I will describe a new pipeline that integrates high-throughput ab initio density functional theory calculations with high-throughput experiments to discover low-band-gap photoelectrocatalytic materials for the efficient generation of chemical fuels from sunlight. Our pipeline has led to the rapid identification of 12 ternary vanadate oxide photoelectrocatalysts for water oxidation, doubling the number of known photoanodes in the band gap range 1.2-2.8 eV, and establishing these vanadates as the most prolific class of photoanode materials for generation of chemical fuels from sunlight. Additionally, our calculations reveal new correlations between the VO4 structure motif, d electron configuration, and electronic band edge character of these oxides. Accordingly, I will discuss how this work could initiate a `genome' for photoanode materials and future applications of our high-throughput theory-experiment pipeline for materials discovery. At the end of the talk, I will discuss our current work on the discovery of two dimensional photocatalytic materials through the construction of a two-dimensional materials database.
References

[1] Q Yan, et al., PNAS 114, 3040 (2017)
[2] Q Yan, et al., Adv. Energy Mater.5 1401840 (2015)
[3] L Zhou, et al., Adv. Energy Mater.5 1500968 (2015)

联 系 人:  王业亮  (电话:82648072 )


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