气候变化领域集成服务门户(CCPortal): Combinatorial alloying improves bismuth vanadate photoanodes: Via reduced monoclinic distortion

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DOI	10.1039/c8ee00179k
	Combinatorial alloying improves bismuth vanadate photoanodes: Via reduced monoclinic distortion
	Newhouse P.F.; Guevarra D.; Umehara M.; Reyes-Lillo S.E.; Zhou L.; Boyd D.A.; Suram S.K.; Cooper J.K.; Haber J.A.; Neaton J.B.; Gregoire J.M.
发表日期	2018
ISSN	17545692
起始页码	2444
结束页码	2457
卷号	11 期号:9
英文摘要	Improving the efficiency of solar-powered oxygen evolution is both critical for development of solar fuels technologies and challenging due to the broad set of properties required of a solar fuels photoanode. Bismuth vanadate, in particular the monoclinic clinobisvanite phase, has received substantial attention and has exhibited the highest radiative efficiency among metal oxides with a band gap in the visible range. Efforts to further improve its photoelectrochemical performance have included alloying one or more metals onto the Bi and/or V sites, with progress on this frontier stymied by the difficulty in computational modelling of substitutional alloys and the high dimensionality of co-alloying composition spaces. Since substitutional alloying concurrently changes multiple materials properties, understanding the underlying cause for performance improvements is also challenging, motivating our application of combinatorial materials science techniques to map photoelectrochemical performance of 948 unique bismuth vanadate alloy compositions comprising 0 to 8% alloys of P, Ca, Mo, Eu, Gd, and W along with a variety of compositions from each pairwise combination of these elements. Upon identification of substantial improvements in the (Mo,Gd) co-alloying space, structural mapping was performed to reveal a remarkable correlation between performance enhancement and a lowered monoclinic distortion. First-principles density functional theory calculations indicate that the improvements are due to a lowered hole effective mass and hole polaron formation energy, and collectively, our results identify the monoclinic distortion as a critical parameter in the optimization and understanding of bismuth vanadate-based photoanodes. © 2018 The Royal Society of Chemistry.
英文关键词	Alloying; Alloying elements; Calculations; Computation theory; Density functional theory; Electrochemistry; Energy gap; Gadolinium alloys; Materials properties; Solar energy; Combinatorial materials science; Computational modelling; First-principles density functional theory; Pair-wise combinations; Performance enhancements; Performance improvements; Photoelectrochemical performance; Substitutional alloying; Bismuth alloys; alloy; chemical compound; correlation; electrochemical method; electrode; fuel cell; mapping method; numerical model; optimization; oxygen; performance assessment
语种	英语
来源期刊	Energy & Environmental Science
文献类型	期刊论文
条目标识符	http://gcip.llas.ac.cn/handle/2XKMVOVA/190148
作者单位	Joint Center for Artificial Photosynthesis, California Institute of Technology, Pasadena, CA 91125, United States; Future Mobility Research Department, Toyota Research Institute of North America, Ann Arbor, MI 48105, United States; Joint Center for Artificial Photosynthesis, Lawrence Berkeley National Laboratory, Berkeley, CA 94720, United States; Departamento de Ciencias Físicas, Universidad Andres Bello, Santiago, 837-0136, Chile; Department of Physics, University of California, Berkeley, CA 94720, United States; Chemical Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, CA 94720, United States; Molecular Foundry, Lawrence Berkeley National Laboratory, Berkeley, CA 94720, United States; Kavli Energy NanoSciences Institute, Berkeley, CA 94720, United States
推荐引用方式 GB/T 7714	Newhouse P.F.,Guevarra D.,Umehara M.,et al. Combinatorial alloying improves bismuth vanadate photoanodes: Via reduced monoclinic distortion[J],2018,11(9).
APA	Newhouse P.F..,Guevarra D..,Umehara M..,Reyes-Lillo S.E..,Zhou L..,...&Gregoire J.M..(2018).Combinatorial alloying improves bismuth vanadate photoanodes: Via reduced monoclinic distortion.Energy & Environmental Science,11(9).
MLA	Newhouse P.F.,et al."Combinatorial alloying improves bismuth vanadate photoanodes: Via reduced monoclinic distortion".Energy & Environmental Science 11.9(2018).