Journal
JOURNAL OF CATALYSIS
Volume 299, Issue -, Pages 204-209Publisher
ACADEMIC PRESS INC ELSEVIER SCIENCE
DOI: 10.1016/j.jcat.2012.12.022
Keywords
Ab initio calculation; Photolysis; Energy conversion; Renewable resource; Water splitting
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Funding
- Swedish Research Council (VR)
- Swedish Research Council (FORMAS)
- Swedish Energy agency (STEM)
- Stiffelsen J. Gust Richerts Minne (SWECO)
- Wenner-gren Foundation
- Fundamental Research Funds for the Central Universities of China [DUT12YQ05]
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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. (C) 2012 Elsevier Inc. All rights reserved.
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