The activation of MoS2 basal plane for hydrogen evolution reaction (HER) can be achieved by introducing transition metal dopants or sulfur vacancies. These in-plane active sites bind the hydrogen atom much stronger than the pristine MoS2 basal plane, though it is not clear what determines the binding strength. We will discuss the main mechanisms for hydrogen binding through a systematic study of the MoS2 basal plane doped with 3d metals and/or sulfur vacancy. We will further propose simple models that will allow us to predict the binding strength from the electronic structure of active sites. Our work will provide important insights into the design of transition metal dichalcogenides based catalysts for HER.<br/>

Predicting the binding strength of MoS2 in-plane active sites for hydrogen evolution reaction

Macromolecular Chemistry: The Second Century

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ACS Spring 2020 National Meeting & Expo

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.