青材讲坛第三期视频回看：计算电化学-碳基清洁能源转化催化剂设计理念

报告标题

计算电化学-碳基清洁能源转化催化剂设计理念

嘉宾介绍

焦研博士2012年从昆士兰大学获得化学工程博士学位，目前供职于阿德莱德大学。她的研究兴趣为利用计算电化学研究具有电催化性活性的碳基材料，同时致力于设计新型的纳米结构催化剂以用于电化学清洁能源转化反应，例如析氢反应、氧还原反应、二氧化碳的还原反应。

报告内容

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. 1 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.2-4 

References

1.Y. Jiao, Y. Zheng, M. Jaroniec, and S. Z. Qiao, Chem. Soc. Rev., 2015, 44, 2060.

2.Y. Jiao, Y. Zheng, M. Jaroniec, and S. Z. Qiao, J. Am. Chem. Soc., 2014, 136, 4394.

3.Y. Jiao, Y. Zheng, K. Davey, and S. Z. Qiao, Nat. Energy, 2016, 1, 16030.

4.Y. Jiao, Y. Zheng, P. Chen, M. Jaroniec, and S. Z. Qiao, J. Am. Chem. Soc., 2017, 139, 18093.

报告时间

2018年4月2日14：00—14：40

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