Graphene oxide as a chemically tunable 2-D material for visible-light photocatalyst applications
2013 (English)In: Journal of Catalysis, ISSN 0021-9517, E-ISSN 1090-2694, Vol. 299, 204-209 p.Article in journal (Refereed) Published
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.
Place, publisher, year, edition, pages
2013. Vol. 299, 204-209 p.
Ab initio calculation, Photolysis, Energy conversion, Renewable resource, Water splitting
Engineering and Technology
IdentifiersURN: urn:nbn:se:kth:diva-121484DOI: 10.1016/j.jcat.2012.12.022ISI: 000316774900021ScopusID: 2-s2.0-84873615822OAI: oai:DiVA.org:kth-121484DiVA: diva2:619892
FunderSwedish Research CouncilFormas
QC 201305072013-05-072013-04-292013-05-07Bibliographically approved