题目：Design of Carbon-Based Electrocatalysts for Clean Energy Conversions – A Theoretical Point of View
报告人简介：焦研教授，2012年获得澳大利亚昆士兰大学化学工程博士学位，目前在澳大利亚阿德莱德大学担任Vice Chancellor‘s Fellow。研究方向为使用密度泛函理论（DFT）设计高效清洁能源转换新型催化剂，已在Nature Energy, Nature Commun., J. Am. Chem. Soc., Angew. Chem. Int. Ed.等杂志上发表了45篇学术论文，被引用9000余次。
报告简介：Effective candidates for reactions of hydrogen evolution reaction (HER), oxygen reduction reaction (ORR), oxygen evolution reaction (OER) and CO2 reduction reaction (CRR) are often based on metals, while the potential of carbon-based electrocatalysts for these reactions is not fully discovered. In this regard, working with Prof. Shizhang Qiao, we have designed a series of carbon-based electrocatalysts for HER, ORR, OER and CRR by DFT calculations. These carbon-based materials include heteroatoms doped graphene, g-C3N4, and their complexes. In these materials, reaction mechanisms from our theoretical computations are shown to be in good agreement with experimental observations. We successfully established the relationship between the apparent electrochemical performance and the intrinsic surface adsorption behaviour for carbon-based materials. Furthermore, we explored their reactivity origin to guide the design of more efficient electrocatalysts. Finally, we have summarized methods on three levels to improve carbon-based materials’ performance for these reactions.