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Review of two-dimensional materials for photocatalytic water splitting from a theoretical perspective
Jiangsu Normal Univ, Sch Phys & Elect Engn, Xuzhou, Peoples R China.;UCL, Dept Earth Sci, Crystallog & Mineral Phys, Gower St, London WC1E 6BT, England..
Jiangsu Normal Univ, Sch Phys & Elect Engn, Xuzhou, Peoples R China..
Fuzhou Univ, Coll Mat Sci & Engn, Fuzhou, Peoples R China..
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
2017 (English)In: Catalysis Science & Technology, ISSN 2044-4753, E-ISSN 2044-4761, Vol. 7, no 3, p. 545-559Article, review/survey (Refereed) Published
Abstract [en]

Two-dimensional (2D) materials have shown extraordinary performances as photocatalysts compared to their bulk counterparts. Simulations have made a great contribution to the deep understanding and design of novel 2D photocatalysts. Ab initio simulations based on density functional theory (DFT) not only show efficiency and reliability in new structure searching, but also can provide a reliable, efficient, and economic way for screening the photocatalytic property space. In this review, we summarize the recent developments in the field of water splitting using 2D materials from a theoretical perspective. We address that DFT-based simulations can fast screen the potential spaces of photocatalytic properties with the accuracy comparable to experiments, by investigating the effects of various physical/ chemical perturbations. This, at last, will lead to the enhanced photocatalytic activities of 2D materials, and promote the development of photocatalysis.

Place, publisher, year, edition, pages
ROYAL SOC CHEMISTRY , 2017. Vol. 7, no 3, p. 545-559
National Category
Physical Chemistry
Identifiers
URN: urn:nbn:se:uu:diva-320978DOI: 10.1039/c6cy02178fISI: 000398053000001OAI: oai:DiVA.org:uu-320978DiVA, id: diva2:1091713
Funder
Swedish Research CouncilSwedish Foundation for Strategic Research StandUpAvailable from: 2017-04-27 Created: 2017-04-27 Last updated: 2017-04-27Bibliographically approved

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Ahuja, Rajeev

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