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Optimized 2D nanostructures for catalysis of hydrogen evolution reactions

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Abstract

Electrochemical water splitting can produce hydrogen without harmful emissions. However, the need for more cheap and efficient catalysts presents a significant bottleneck for this technology. With a diverse chemical composition and electronic properties, transition metal dichalcogenides have been extensively investigated for catalysing hydrogen evolution reactions. Major approaches to enhance these materials’ activity are based on increasing active site counting and enhancing their intrinsic activity, which can be achieved by doping. In this work, we performed ab initio calculations to investigate the catalytic activity of pristine and Pt-doped 1 T-TiSe2. Our results show that basal plane transition metal sites are meta-stable for adsorption, while chalcogen sites are most favourable. Furthermore, catalytic activity was enhanced after the Pt introduction, as indicated by the change in the ∆G towards zero. Nonetheless, Pt sites exhibited the best activity among the investigated sites.

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The datasets generated during and/or analysed during the current study are available from the corresponding author on reasonable request.

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Acknowledgments

The authors thanks CCM-UFABC for the computational resources provided and PRH.49 UFABC for the financial support and CNPq (#310045/2019-3).

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Authors and Affiliations

  1. Center for Natural and Human Sciences (CCNH), Federal University of ABC (UFABC), Santo André, 09210-580, Brazil

    Caique Campos de Oliveira & Pedro Alves da Silva Autreto

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  1. Caique Campos de Oliveira
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  2. Pedro Alves da Silva Autreto
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Correspondence to Pedro Alves da Silva Autreto.

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Oliveira, C.C., Autreto, P.A. Optimized 2D nanostructures for catalysis of hydrogen evolution reactions. MRS Advances 8, 307–310 (2023). https://doi.org/10.1557/s43580-023-00549-7

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