Vanadium based zinc spinel oxides: Potential materials as photoanode for water oxidation and optoelectronic devices. (10th August 2021)

• Record Type: Journal Article
• Authors: Tariq, Zeeshan; Rehman, Sajid Ur; Zhang, Xiaoming; Butt, Faheem K.; Feng, Shuai; Haq, Bakhtiar Ul; Cheng, Buwen; Li, Chuanbo
• Is Part Of: International journal of hydrogen energy. Volume 46:Number 55(2021)
• Page Start: 28110
• Page End: 28120
• Publication Date: 2021-08-10
• Subjects: First principles calculations -- Photocatalysis -- Oxygen evolution reaction -- Optical properties; Hydrogen as fuel -- Periodicals; Hydrogène (Combustible) -- Périodiques; Hydrogen as fuel; Periodicals; 665.81
• DOI: 10.1016/j.ijhydene.2021.06.073
• Languages: English
• ISSNs: 0360-3199

Abstract

Abstract: In the recent past, layered zinc-based vanadium spinel oxides (ZnVOs) have shown an intriguing way to accomplish the challenges of energy conversion, storage, and utilization issues. Here, through first-principles calculations, a comprehensive study has been carried out to investigate the AV2 M (where A = Zn, Zn2, Zn3, Zn4, and M = O4, O6, O7, O8, O9 respectively) electronic, photocatalytic, and optical properties. Formation energies with a negative sign express that the final compounds from the pure elements are possible and cohesive energies revealed that compounds are energetically stable. Spin-polarized calculations are also taken into account for better approximation of the electronic properties (band structure and density of states). All layered structures show indirect bandgap for spin-up calculations in range 0.3 eV–2.4 eV, while spin-down calculations show mix trends in range 2.3 eV–3.50 eV. An appropriate band edge with large enough kinetic over-potentials of the oxygen evolution reaction (ΔEV ≥ 1.244 eV) makes them potential candidates as photoanode for water splitting. ZnV2 O4 is more suitable for OER as it has small kinetic overpotential as compared to the oxidation potential of water. Interestingly, all ZnVOs display a dramatically large coefficient (~10 5 cm −1 ) for optical absorption. Photogenerated electrons and holes on the layered zinc-based vanadium spinel oxide surfaces could make these spinel oxides promising materials for photocatalytic water splitting and solar energy conversion. Graphical abstract: Image 1 Highlights: Photocatalytic and optical properties of different phases of ZnVOs. ZnVOs show good photocatalytic activity in visible and UV region. ZnVOs could be potential candidates for water splitting (OER). All ZnVOs display high coefficient of absorption (x 10 5 cm −1 ). ZnVOs could be potential candidates for solar optical devices.