Effect of rhodium doping for photocatalytic activity of barium titanate

Marina Koņuhova; F.U. Abuova; Z.Y. Zakiyeva; B.M. Satanova; N.O. Koilyk; A.U. Abuova; U.Z. Tolegen; G.A. Kaptagay

doi:10.1016/j.omx.2024.100382

Effect of rhodium doping for photocatalytic activity of barium titanate

Marina Koņuhova
, F.U. Abuova
, Z.Y. Zakiyeva
, B.M. Satanova
, N.O. Koilyk
, A.U. Abuova
, U.Z. Tolegen
, G.A. Kaptagay

Institute of Solid State Physics, University of Latvia

L.N. Gumilyov Eurasian National University
Kazakh National Women's Teacher Training University

Research output: Contribution to journal › Article › peer-review

10 Citations (Scopus)

Abstract

By means of DFT oxygen evolution reaction on Rh-doped BaTiO₃ (001) surface has been modeled. Gibbs free energies for each step of the reaction as well as the values of overpotential have been calculated, taking into account the solvation effect. The position of Rh-induces defect energy levels have been determined. Our findings indicated a substantial reduction in overpotential for the Rhodium-modified TiO₂ surface compared to the bare surface. The high overpotential on the bare BaTiO₃ surface suggests low OER efficiency, making Rh doping a promising strategy for enhancement.

Original language	English
Article number	100382
Journal	Optical Materials: X
Volume	25
DOIs	https://doi.org/10.1016/j.omx.2024.100382
Publication status	Published - Feb 2025

Keywords

Electrocatalysis
Electrode materials
Energy storage and conversion
Photocatalysis
Water splitting

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10.1016/j.omx.2024.100382

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title = "Effect of rhodium doping for photocatalytic activity of barium titanate",

abstract = "By means of DFT oxygen evolution reaction on Rh-doped BaTiO3 (001) surface has been modeled. Gibbs free energies for each step of the reaction as well as the values of overpotential have been calculated, taking into account the solvation effect. The position of Rh-induces defect energy levels have been determined. Our findings indicated a substantial reduction in overpotential for the Rhodium-modified TiO2 surface compared to the bare surface. The high overpotential on the bare BaTiO3 surface suggests low OER efficiency, making Rh doping a promising strategy for enhancement.",

keywords = "Electrocatalysis, Electrode materials, Energy storage and conversion, Photocatalysis, Water splitting",

author = "Marina Koņuhova and F.U. Abuova and Z.Y. Zakiyeva and B.M. Satanova and N.O. Koilyk and A.U. Abuova and U.Z. Tolegen and G.A. Kaptagay",

note = "Publisher Copyright: {\textcopyright} 2024 The Author(s)",

year = "2025",

month = feb,

doi = "10.1016/j.omx.2024.100382",

language = "English",

volume = "25",

journal = "Optical Materials: X",

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TY - JOUR

T1 - Effect of rhodium doping for photocatalytic activity of barium titanate

AU - Koņuhova, Marina

AU - Abuova, F.U.

AU - Zakiyeva, Z.Y.

AU - Satanova, B.M.

AU - Koilyk, N.O.

AU - Abuova, A.U.

AU - Tolegen, U.Z.

AU - Kaptagay, G.A.

PY - 2025/2

Y1 - 2025/2

N2 - By means of DFT oxygen evolution reaction on Rh-doped BaTiO3 (001) surface has been modeled. Gibbs free energies for each step of the reaction as well as the values of overpotential have been calculated, taking into account the solvation effect. The position of Rh-induces defect energy levels have been determined. Our findings indicated a substantial reduction in overpotential for the Rhodium-modified TiO2 surface compared to the bare surface. The high overpotential on the bare BaTiO3 surface suggests low OER efficiency, making Rh doping a promising strategy for enhancement.

AB - By means of DFT oxygen evolution reaction on Rh-doped BaTiO3 (001) surface has been modeled. Gibbs free energies for each step of the reaction as well as the values of overpotential have been calculated, taking into account the solvation effect. The position of Rh-induces defect energy levels have been determined. Our findings indicated a substantial reduction in overpotential for the Rhodium-modified TiO2 surface compared to the bare surface. The high overpotential on the bare BaTiO3 surface suggests low OER efficiency, making Rh doping a promising strategy for enhancement.

KW - Electrocatalysis

KW - Electrode materials

KW - Energy storage and conversion

KW - Photocatalysis

KW - Water splitting

UR - https://www.scopus.com/pages/publications/85211071131

U2 - 10.1016/j.omx.2024.100382

DO - 10.1016/j.omx.2024.100382

M3 - Article

SN - 2590-1478

VL - 25

JO - Optical Materials: X

JF - Optical Materials: X

M1 - 100382

ER -

Effect of rhodium doping for photocatalytic activity of barium titanate

Abstract

Keywords

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