Research Article

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2015, 8(2): 566–575

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https://doi.org/10.1007/s12274-014-0677-7

Transition-metal doped edge sites in vertically aligned MoS2 catalysts for enhanced hydrogen evolution

Haotian Wang1,§, Charlie Tsai2,3,§, Desheng Kong4, Karen Chan2,3, Frank Abild-Pedersen3, Jens K. Nrskov2,3 (*), and Yi Cui4,5 (*)

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1 Department of Applied Physics, Stanford University, Stanford, CA 93205, USA
2 Department of Chemical Engineering, Stanford University, Stanford, CA 94305, USA
3 SUNCAT Center for Interface Science and Catalysis, SLAC National Accelerator Laboratory, 2575 Sand Hill Road, Menlo Park, CA 94025, USA
4 Department of Materials Science and Engineering, Stanford University, Stanford, CA 94305, USA
5 Stanford Institute for Materials and Energy Sciences, SLAC National Accelerator Laboratory, 2575 Sand Hill Road, Menlo Park, CA 94025, USA
§ These authors contributed equally to this work.

Keywords: molybdenum disulfide, chemical vapor deposition, doping, density functional theory
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  • Abstract
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Highly active and low-cost catalysts for electrochemical reactions such as the hydrogen evolution reaction (HER) are crucial for the development of efficient energy conversion and storage technologies. Theoretical simulations have been instrumental in revealing the correlations between the electronic structure of materials and their catalytic activity, and guide the prediction and development of improved catalysts. However, difficulties in accurately engineering the desired atomic sites lead to challenges in making direct comparisons between experimental and theoretical results. In MoS2, the Mo-edge has been demonstrated to be active for HER whereas the S-edge is inert. Using a computational descriptorbased approach, we predict that by incorporating transition metal atoms (Fe, Co, Ni, or Cu) the S-edge site should also become HER active. Vertically standing, edge-terminated MoS2 nanofilms provide a well-defined model system for verifying these predictions. The transition metal doped MoS2 nanofilms show an increase in exchange current densities by at least two-fold, in agreement with the theoretical calculations. This work opens up further opportunities for improving electrochemical catalysts by incorporating promoters into particular atomic sites, and for using well-defined systems in order to understand the origin of the promotion effects.
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Transition-metal doped edge sites in vertically aligned MoS2 catalysts for enhanced hydrogen evolution. Nano Res. 2015, 8(2): 566–575 https://doi.org/10.1007/s12274-014-0677-7

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