青材講壇第三期視頻回看：計算電化學-碳基清潔能源轉化催化劑設計理念

報告標題

計算電化學-碳基清潔能源轉化催化劑設計理念

嘉賓介紹

焦研博士2012年從昆士蘭大學獲得化學工程博士學位，目前供職于阿德萊德大學。她的研究興趣為利用計算電化學研究具有電催化性活性的碳基材料，同時致力于設計新型的納米結構催化劑以用于電化學清潔能源轉化反應，例如析氫反應、氧還原反應、二氧化碳的還原反應。

報告內容

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.

報告時間

2018年4月2日14：00—14：40

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