2016
DOI: 10.1038/srep34186
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Hydrogenation-controlled phase transition on two-dimensional transition metal dichalcogenides and their unique physical and catalytic properties

Abstract: Two-dimensional (2D) transition metal dichalcogenides (TMDs) have been widely used from nanodevices to energy harvesting/storage because of their tunable physical and chemical properties. In this work, we systematically investigate the effects of hydrogenation on the structural, electronic, magnetic, and catalytic properties of 33 TMDs based on first-principles calculations. We find that the stable phases of TMD monolayers can transit from 1T to 2H phase or vice versa upon the hydrogenation. We show that the h… Show more

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Cited by 71 publications
(49 citation statements)
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References 68 publications
(117 reference statements)
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“…12,13 Such distinguishing properties surely make ReS 2 attractive for spintronic devices but remain scant, due to the nonmagnetic nature of ReS 2 . 14,15 Chemical doping is known to be an effective and convenient approach to modify the properties of 2D materials, and has been an essential approach for functionalization. Doping TMDs with transition metal atoms has been reported to change electronic properties and enhance the catalytic performance.…”
Section: Introductionmentioning
confidence: 99%
“…12,13 Such distinguishing properties surely make ReS 2 attractive for spintronic devices but remain scant, due to the nonmagnetic nature of ReS 2 . 14,15 Chemical doping is known to be an effective and convenient approach to modify the properties of 2D materials, and has been an essential approach for functionalization. Doping TMDs with transition metal atoms has been reported to change electronic properties and enhance the catalytic performance.…”
Section: Introductionmentioning
confidence: 99%
“…d) Summary of properties of 33 TMD monolayers with and without hydrogenation. Reproduced under the terms of the Creative Commons Attribution 4.0 International License . Copyright 2016, the Authors, published by Springer Nature.…”
Section: Strategies On Triggering Phase Transition In Tmdsmentioning
confidence: 99%
“…Within a broad space of materials that have been explored for electrocatalytic applications, several 2D and quasi‐2D structures have recently been reported to exhibit superior properties for the hydrogen evolution reaction and other core electrochemical reactions . In particular, molybdenum disulfide (MoS 2 ) and a few members of transition metal dichalcogenides (TMDCs) in contact with ionic‐liquid (IL) electrolyte have recently shown a great promise to overcome fundamental electronic and thermokinetic limitations for CO 2 reduction reaction, as well as the oxygen reduction and evolution reactions (ORR/OER) .…”
Section: Driving Forces (δG) Reorganization Energies (λ) Activationmentioning
confidence: 99%