Proceedings of nanoGe Fall Meeting 2021 (NFM21)
DOI: https://doi.org/10.29363/nanoge.nfm.2021.203
Publication date: 23rd September 2021
Transition-metal dichalcogenides (TMDs) have garnered much current interest as inexpensive, earth-abundant alternatives to platinum-group metals for electrocatalysis. However, TMD-based catalysts have yet to demonstrate the levels of activity and selectivity required for practical applications. Here, we employ density functional theory calculations to understand the role of transition-metal dopants in enhancing the activity and selectivity of TMDs towards specific catalytic reactions. Specifically, we present examples of dopant engineering of MoSe2 for the hydrogen evolution reaction (HER) and MoS2 for the nitrogen reduction reaction (NRR), and show how dopants can not only favorably modify the electronic structures of these TMDs for the chosen reactions but also act as promoters of highly active defect sites. We also examine the effects of co-adsorbates on the thermodynamics of NRR and show how these may assist the reaction pathways.
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