Mechanism Exploration and Catalyst Design for Hydrogen Evolution Reaction Accelerated by Density Functional Theory Simulations
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Description
Electrocatalytic and photocatalytic water splittings for hydrogen production are sustainable technologies to potentially meet global energy demands without environmental pollution, which however highly depend on efficient and cost-effective catalysts. van der Waals layered materials are promising candidates for catalytic applications because of their unique layered structures and exciting electrical and optical properties. This perspective gives a brief overview of the recent applications of layered materials in electrocatalytic and photocatalytic hydrogen evolution reactions (HERs) from theoretical views. The roles of density functional theory (DFT) simulations in the explorations of layered HER catalysts are highlighted, including rationalizing the experimental findings and designing new catalysts. In the end, future research directions for accelerating the discoveries of HER catalysts are provided.
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| ID Code: | 237554 | ||||||
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| Item Type: | Contribution to Journal (Journal Article) | ||||||
| Refereed: | Yes | ||||||
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| Additional Information: | Acknowledgments: We acknowledge the grants of high-performance computer time from the computing facility at the Queensland University of Technology. We also acknowledge the computational resources from the Pawsey Supercomputing Centre and Australian National Computational Infrastructure (NCI) which are allocated from the National Computational Merit Allocation Scheme supported by the Australian Government and the Australian Research Council Grant LE190100021 (Sustaining and strengthening merit-based access at NCI, 2019–2021). L.K. gratefully acknowledges financial support from the ARC Discovery Project (DP190101607). Y.G. gratefully acknowledges financial support by the ARC Discovery Project (DP200102546). | ||||||
| Measurements or Duration: | 15 pages | ||||||
| Keywords: | Catalyst design, Density functional theory simulations, Electrocatalysis and photocatalysis, Hydrogen evolution reaction, Layered materials | ||||||
| DOI: | 10.1021/acssuschemeng.2c05212 | ||||||
| ISSN: | 2168-0485 | ||||||
| Pure ID: | 123188298 | ||||||
| Divisions: | Current > Research Centres > Centre for Materials Science Current > QUT Faculties and Divisions > Faculty of Science Current > QUT Faculties and Divisions > Faculty of Engineering Current > Schools > School of Mechanical, Medical & Process Engineering |
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| Funding Information: | We acknowledge the grants of high-performance computer time from the computing facility at the Queensland University of Technology. We also acknowledge the computational resources from the Pawsey Supercomputing Centre and Australian National Computational Infrastructure (NCI) which are allocated from the National Computational Merit Allocation Scheme supported by the Australian Government and the Australian Research Council Grant LE190100021 (Sustaining and strengthening merit-based access at NCI, 2019–2021). L.K. gratefully acknowledges financial support from the ARC Discovery Project (DP190101607). Y.G. gratefully acknowledges financial support by the ARC Discovery Project (DP200102546). | ||||||
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| Copyright Owner: | 2023 American Chemical Society | ||||||
| Copyright Statement: | This work is covered by copyright. Unless the document is being made available under a Creative Commons Licence, you must assume that re-use is limited to personal use and that permission from the copyright owner must be obtained for all other uses. If the document is available under a Creative Commons License (or other specified license) then refer to the Licence for details of permitted re-use. It is a condition of access that users recognise and abide by the legal requirements associated with these rights. If you believe that this work infringes copyright please provide details by email to qut.copyright@qut.edu.au | ||||||
| Deposited On: | 25 Jan 2023 02:24 | ||||||
| Last Modified: | 03 Aug 2024 02:47 |
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