nucВестник НЯЦ РКNNC RK Bulletin1729-75161729-7885Национальный ядерный центр Республики Казахстан10.52676/1729-7885-2025-2-194-200nuc-878Research ArticleСтатьиТЕОРЕТИЧЕСКОЕ ИССЛЕДОВАНИЕ ИЗ ПЕРВЫХ ПРИНЦИПОВ МОДИФИКАЦИИ ТИТАНАТА БАРИЯ УГЛЕРОДОМA THEORETICAL STUDY FROM FIRST PRINCIPLES OF THE MODIFICATION OF BARIUM TITANATE BY CARBONСатановаБ. М.SatanovaB. M.

Астана

Astana

clever_s.balzhan@mail.ruАбуоваФ. У.AbuovaF. U.

Астана

Astana

abuova_fu@enu.kzКотоминЕ. А.KotominE. A.

Рига

Riga

АбуоваА. У.AbuovaA. U.

Астана

Astana

НуркеновС. А.NurkenovS. A.

Астана

Astana

КопенбаеваА. С.KopenbayevaA. S.

Алматы

Astana

ДалелханқызыА.DalelkhankyzyA.

Алматы

Astana

Евразийский национальный университет им. Л.Н. ГумилеваКазахстанL.N. Gumilyov Eurasian National UniversityKazakhstanУниверситет Латвии, Институт физики твердых телЛатвияLatvia University, Institute of solid state physicsLatviaМеждународный университет АстанаКазахстанAstana International UniversityKazakhstanКазахский национальный женский педагогический университетКазахстанKazakh National Women's Pedagogical UniversityKazakhstan20251407202502194200Copyright © Сатанова Б.М., Абуова Ф.У., Котомин Е.А., Абуова А.У., Нуркенов С.А., Копенбаева А.С., Далелханқызы А., 20252025Сатанова Б.М., Абуова Ф.У., Котомин Е.А., Абуова А.У., Нуркенов С.А., Копенбаева А.С., Далелханқызы А.Satanova B.M., Abuova F.U., Kotomin E.A., Abuova A.U., Nurkenov S.A., Kopenbayeva A.S., Dalelkhankyzy A.Данная работа распространяется под лицензией Creative Commons Attribution 4.0.This work is licensed under a Creative Commons Attribution 4.0 License.https://journals.nnc.kz/jour/article/view/878

Структуры, основанные на атомарно тонком углероде и созданные путем объединения двух или более графеноподобных материалов с чередующимися оксидными перовскитами, изменяют свойства исходных материалов и создают материал с новыми гибридными свойствами, которые, в свою очередь, служат предпосылкой для проектирования функциональных материалов и наноструктур. Прочные ковалентные связи обеспечивают стабильность поверхности 2D-кристаллов, а связь между различными слоями опосредуется Ван-дер-Ваальсовыми взаимодействиями.

Углеродные материалы и наноструктурированные ферроэлектрические перовскиты, включая титанат бария, ферромагнитный (La2/3Sr1/3MnO3, SrRuO3), гетероструктуры на основе оксидов переходных металлов, являются новыми мультифункциональными для ячеек памяти, квантовых компьютерных элементов, анодов Li-ионных батарей, фотокатализаторов, суперконденсаторов, транзисторов, сенсорных материалов, солнечных элементов, топливных элементов, электрохромных устройств является перспективным для разработки материалов. В работе исследовано влияние метода теории функционала плотности на структурные и энергетические свойства углеродной смеси на поверхности ВаТіО3, которые теоретически значимы для каталитических целей, в сочетании с методом псевдопотенциала на основе плоских волн. На основе теории функционала плотности был изучен процесс адсорбции титаната бария на чистой и легированной атомами углерода поверхности TiO2 – концевой (001) в результате модификации атомами углерода с постепенным увеличением концентрации. Наиболее эффективными местами на поверхности TiO2 – концевой (001) были места «поверхности Ti», и при распределении величины концентрации углерода на каждый TiO2 определялась плотность состояния в порядке расположения графеновой структуры от 0,125 до 0,75, а ширина запрещенной зоны уменьшалась на 0,27–2 эВ по сравнению с чистой поверхностью для рассматриваемых структур. На чистой поверхности энергия адсорбции была −0,5 эВ для атомарного кислорода, адсорбированного вблизи энергетически эффективного места, определенного для углерода, и −2,12 эВ для молекулярного. Для атомарного кислорода, адсорбированного на поверхности, легированной углеродом, энергия адсорбции уменьшилась на −0,2 эВ, а для молекулярного – на −0,4 эВ.

Structures based on atomic thin carbon and created by combining two or more graphene-like materials with alternating oxide perovskites change the properties of the source materials and a material with new hybrid properties is formed, which in turn will be a prerequisite for the design of Functional Materials and nanostructures. Strong covalent bonds provide the surface stability of 2D crystals, and the connection between the different layers is mediated by Van der Waalst interaction.

Heterostructures based on carbon materials and nanostructured ferroelectric perovskites, including barium titanate, ferromagnetic (La2/3Sr1/3MnO3, SrRuO3), alternating metal oxides are promising for the development of new multifunctional materials for memory cells, quantum computer elements, Li-ion battery anodes, photocatalysts, supercapacitors, transistors, sensor materials, solar cells, fuel cells, electrochromic devices.

The paper examines the influence of the density functional theory method on the structural and energy properties of the carbon mixture on the surface of BaTiO3, which is theoretically important for catalytic purposes, in combination with the pseudopotential method of plane-waves in basis. Based on the theory of density functionality, the process of adsorption of barium titanate as a result of modification with carbon atoms with a gradual increase in concentration on a TiO2 – terminating (001) surface, pure and doped with carbon atoms, was studied. The most effective locations on the TiO2 – terminating (001) surface were the “top Ti” locations, and the state density was determined when the concentration of carbon was increased in the order of the graphene structure from 0.125 to 0.75 in the distribution of each TiO2, and the width of the Forbidden Zone was reduced by 0.27−2 eV compared to the pure surface for the considered structures. The adsorption energy was −0.5 eV for atomic oxygen adsorbed near the energy efficient location defined for carbon on a clean surface, and −2.12 eV for Molecular. For atomic oxygen adsorbed on a carbon −doped surface, the adsorption energy was reduced by −0.2 eV, and for Molecular − by −0.4 eV.

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The authors declare that there are no conflicts of interest present.