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high-throughput theory and experiment

发布日期 :2017-08-26作者 :点击 :

报告题目:high-throughput theory and experiment

人:Prof. Qimin Yan

    Department of Physics, Temple University

人:张立军 教授

报告时间:2017829日(周二) 14:00

报告地点:南区唐敖庆楼D429报告厅

主办单位:材料科学与工程学院

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.

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