材料计算模拟沙龙第58期活动 题目：DESIGN OF CARBON-BASED ELECTROCATALYSTS FOR CLEAN ENERGY CONVERSIONS - A THEORETICAL POINT OF VIEW 主讲嘉宾：Dr. Yan Jiao (University of Adelaide, Australia) 时间：1月17日（周三）14:00-15:30 地点：李薰楼356会议室 报告简介： The dwindling supply of fossil fuels urges us to explore alternative power sources to drive our highly automotive society. Under this background, establish reliable, clean and sustainable energy supplies are of great importance, and using electrochemical methods to realize energy conversions hold a great promise. Among these reactions, hydrogen evolution reaction (HER), oxygen reduction reaction (ORR), and CO2 reduction reaction (CRR) are the most studied, due to their respective roles in hydrogen production, fuel cells, and fuel generation, respectively. Effective candidates for these reactions are often based on metals, while the potential of carbon-based electrocatalysts for these reactions is not fully discovered. In this regard, we evaluated and designed a series of carbon-based electrocatalysts for HER, ORR and CRR by density functional theory calculations, with the input of spectroscopic characterizations and electrochemical measurements. These carbon-based materials include heteroatoms doped graphene, graphitic carbon nitride (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 also demonstrated that carbon-based material will have the potential to show comparable performance to that of metal-based benchmarks for these reactions; this target could be achieved by tuning the intrinsic electronic structure, and by rationally modifying extrinsic experimentally achievable physicochemical characteristics. 主讲嘉宾简介：  Dr Yan Jiao's research interests involve discovering the origin of electrocatalytic activity possessed by carbon-based materials by computational chemistry. She also aims to design novel nanostructured catalysts for electrochemical clean energy conversion reactions, including hydrogen evolution reaction, oxygen reduction reaction and carbon dioxide reduction reaction. She received her PhD in Chemical Engineering from the University of Queensland in 2012, and is currently working as a University of Adelaide (UoA) Fellow.
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