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Functionalization and Defect-Driven Water Splitting Mechanism on a Quasi-Two-Dimensional TiO2 Hexagonal Nanosheet
Indian Assoc Cultivat Sci, Dept Mat Sci, Kolkata 700032, India.
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory. Indian Inst Technol Indore, Discipline Phys, Indore 453552, Madhya Pradesh, India. (Condensed Matter Theory Group)ORCID iD: 0000-0002-6765-2084
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory. (Condensed Matter Theory Group)ORCID iD: 0000-0003-1231-9994
Indian Assoc Cultivat Sci, Dept Mat Sci, Kolkata 700032, India;Indian Inst Technol, Dept Met & Mat Engn, Kharagpur 721302, W Bengal, India.
2019 (English)In: ACS APPLIED ENERGY MATERIALS, ISSN 2574-0962, Vol. 2, no 7, p. 5074-5082Article in journal (Refereed) Published
Abstract [en]

In this work, we have dealt with the functionalization of a newly reported quasi-2D hexagonal nanosheet (HNS) of titanium dioxide (TiO2) for photocatalytic water splitting to generate hydrogen and oxygen. Functionalization has been carried out by creating a single oxygen vacancy defect as well as by incorporating substitutional doping with C, N, P, and S atoms at the O site of TiO2 HNS. The effects of functionalization and vacancy defects on the structural and electronic properties of HNS have been investigated by determining the corresponding projected density of states. It has been observed that functionalization causes a shift in the VBM and CBM of HNS, which in principle influences the catalytic activity. In addition, we have determined the work function for these materials in order to correlate them with the electrochemical activities of different considered HNSs. The catalytic activity has been predicted by determining the reaction coordinate as constructed from the free energies of the different reaction intermediates involved in HER and OER Among all of the systems that we have studied, HNS with an oxygen monovacancy has emerged as the best possible candidate for the water-splitting mechanism.

Place, publisher, year, edition, pages
AMER CHEMICAL SOC , 2019. Vol. 2, no 7, p. 5074-5082
Keywords [en]
TiO2 HNS, oxygen vacancy, hydrogen evolution, work function, free energy, reaction pathway
National Category
Inorganic Chemistry
Identifiers
URN: urn:nbn:se:uu:diva-391951DOI: 10.1021/acsaem.9b00745ISI: 000477074700056OAI: oai:DiVA.org:uu-391951DiVA, id: diva2:1346450
Available from: 2019-08-28 Created: 2019-08-28 Last updated: 2019-08-28Bibliographically approved

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Chakraborty, SudipAhuja, Rajeev

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