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

LU Cietvielu fizikas institūts

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

Zinātniskās darbības rezultāts: Devums žurnālam › Zinātniskais raksts (žurnālā) › koleģiāli recenzēts

10 Atsauces (Scopus)

Kopsavilkums

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.

Oriģinālvaloda	Angļu
Raksta numurs	100382
Žurnāls	Optical Materials: X
Sējums	25
DOIs	https://doi.org/10.1016/j.omx.2024.100382
Publikācijas statuss	Publicēts - febr. 2025

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@article{bcfb363f931b411ab70511ea232254c2,

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",

issn = "2590-1478",

publisher = "Elsevier B.V.",

}

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

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