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Graphene oxide as a...
Graphene oxide as a chemically tunable 2-D material for visible-light photocatalyst applications
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- Jiang, Xue (author)
- KTH,Tillämpad materialfysik
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- Nisar, Jawad (author)
- Uppsala universitet,Materialteori
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- Pathak, Biswarup (author)
- Uppsala universitet,Materialteori
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Zhao, Jijun (author)
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- Ahuja, Rajeev (author)
- Uppsala universitet,KTH,Tillämpad materialfysik,Materialteori
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(creator_code:org_t)
- Elsevier BV, 2013
- 2013
- English.
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In: Journal of Catalysis. - : Elsevier BV. - 0021-9517 .- 1090-2694. ; 299, s. 204-209
- Related links:
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https://urn.kb.se/re...
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https://doi.org/10.1...
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https://urn.kb.se/re...
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Abstract
Subject headings
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- To elucidate the usage of graphene oxide (GO) as a photocatalysis material, we have studied the effect of epoxy and hydroxyl functionalization on the electronic structure, work function, CBM/VBM position, and optical absorption spectra of GO using density functional theory calculations. By varying the coverage and relative ratio of the surface epoxy (-O-) and hydroxyl (-OH) groups, both band gap and work function of the GO materials can be tuned to meet the requirement of photocatalyst. Interestingly, the electronic structures of GO materials with 40-50% (33-67%) coverage and OH:O ratio of 2:1(1:1) are suitable for both reduction and oxidation reactions for water splitting. Among of these systems, the GO composition with 50% coverage and OH:O (1:1) ratio can be very promising materials for visible-light-driven photocatalyst. Our results not only explain the recent experimental observations about 2-D graphene oxide as promising visible-light-driven photocatalyst materials but can also be very helpful in designing the optimal composition for higher performance.
Keyword
- Ab initio calculation
- Photolysis
- Energy conversion
- Renewable resource
- Water splitting
Publication and Content Type
- ref (subject category)
- art (subject category)
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