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<article article-type="research-article" dtd-version="1.3" xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink" xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance" xml:lang="ru"><front><journal-meta><journal-id journal-id-type="publisher-id">nuc</journal-id><journal-title-group><journal-title xml:lang="ru">Вестник НЯЦ РК</journal-title><trans-title-group xml:lang="en"><trans-title>NNC RK Bulletin</trans-title></trans-title-group></journal-title-group><issn pub-type="ppub">1729-7516</issn><issn pub-type="epub">1729-7885</issn><publisher><publisher-name>Национальный ядерный центр Республики Казахстан</publisher-name></publisher></journal-meta><article-meta><article-id pub-id-type="doi">10.52676/1729-7885-2025-1-140-147</article-id><article-id custom-type="elpub" pub-id-type="custom">nuc-791</article-id><article-categories><subj-group subj-group-type="heading"><subject>Research Article</subject></subj-group><subj-group subj-group-type="section-heading" xml:lang="ru"><subject>Статьи</subject></subj-group></article-categories><title-group><article-title>ВЛИЯНИЕ ДОПИРОВАНИЯ Rh НА АКТИВНОСТЬ РЕАКЦИИ ВЫДЕЛЕНИЯ КИСЛОРОДА  НА ПОВЕРХНОСТЯХ BaTiO3(001)</article-title><trans-title-group xml:lang="en"><trans-title>EFFECT OF Rh DOPING ON THE ACTIVITY OF THE OXYGEN RELEASE REACTION  ON BaTiO3(001)  SURFACES</trans-title></trans-title-group></title-group><contrib-group><contrib contrib-type="author" corresp="yes"><name-alternatives><name name-style="eastern" xml:lang="ru"><surname>Абуова</surname><given-names>А. У.</given-names></name><name name-style="western" xml:lang="en"><surname>Abuova</surname><given-names>A. U.</given-names></name></name-alternatives><bio xml:lang="ru"><p>Астана</p></bio><bio xml:lang="en"><p>Astana</p></bio><xref ref-type="aff" rid="aff-1"/></contrib><contrib contrib-type="author" corresp="yes"><name-alternatives><name name-style="eastern" xml:lang="ru"><surname>Толеген</surname><given-names>У. Ж.</given-names></name><name name-style="western" xml:lang="en"><surname>Tolegen</surname><given-names>U. Zh.</given-names></name></name-alternatives><bio xml:lang="ru"><p>Астана</p></bio><bio xml:lang="en"><p>Astana</p></bio><email xlink:type="simple">t-ulzhan@list.ru</email><xref ref-type="aff" rid="aff-1"/></contrib><contrib contrib-type="author" corresp="yes"><name-alternatives><name name-style="eastern" xml:lang="ru"><surname>Абуова</surname><given-names>Ф. У.</given-names></name><name name-style="western" xml:lang="en"><surname>Abuova</surname><given-names>F. U.</given-names></name></name-alternatives><bio xml:lang="ru"><p>Астана</p></bio><bio xml:lang="en"><p>Astana</p></bio><xref ref-type="aff" rid="aff-1"/></contrib><contrib contrib-type="author" corresp="yes"><name-alternatives><name name-style="eastern" xml:lang="ru"><surname>Инербаев</surname><given-names>Т. М.</given-names></name><name name-style="western" xml:lang="en"><surname>Inerbaev</surname><given-names>T. M.</given-names></name></name-alternatives><bio xml:lang="ru"><p>Астана</p></bio><bio xml:lang="en"><p>Astana</p></bio><xref ref-type="aff" rid="aff-1"/></contrib><contrib contrib-type="author" corresp="yes"><name-alternatives><name name-style="eastern" xml:lang="ru"><surname>Нуркенов</surname><given-names>С. А.</given-names></name><name name-style="western" xml:lang="en"><surname>Nurkenov</surname><given-names>S. A.</given-names></name></name-alternatives><bio xml:lang="ru"><p>Астана</p></bio><bio xml:lang="en"><p>Astana</p></bio><xref ref-type="aff" rid="aff-2"/></contrib><contrib contrib-type="author" corresp="yes"><name-alternatives><name name-style="eastern" xml:lang="ru"><surname>Зәкиева</surname><given-names>Ж. Е.</given-names></name><name name-style="western" xml:lang="en"><surname>Zakiyeva</surname><given-names>Zh. Ye.</given-names></name></name-alternatives><bio xml:lang="ru"><p>Астана</p></bio><bio xml:lang="en"><p>Astana</p></bio><xref ref-type="aff" rid="aff-2"/></contrib><contrib contrib-type="author" corresp="yes"><name-alternatives><name name-style="eastern" xml:lang="ru"><surname>Каптагай</surname><given-names>Г. А.</given-names></name><name name-style="western" xml:lang="en"><surname>Kaptagay</surname><given-names>G. A.</given-names></name></name-alternatives><bio xml:lang="ru"><p>Алматы</p></bio><bio xml:lang="en"><p>Almaty</p></bio><xref ref-type="aff" rid="aff-3"/></contrib></contrib-group><aff-alternatives id="aff-1"><aff xml:lang="ru">Евразийский национальный университет им. Л.Н. Гумилева</aff><aff xml:lang="en">L.N. Gumilyov Eurasian National University</aff></aff-alternatives><aff-alternatives id="aff-2"><aff xml:lang="ru">Международный университет Астана</aff><aff xml:lang="en">Astana International University</aff></aff-alternatives><aff-alternatives id="aff-3"><aff xml:lang="ru">Казахский национальный женский педагогический университет</aff><aff xml:lang="en">Kazakh National Women's Pedagogical University</aff></aff-alternatives><pub-date pub-type="collection"><year>2025</year></pub-date><pub-date pub-type="epub"><day>01</day><month>04</month><year>2025</year></pub-date><volume>0</volume><issue>1</issue><fpage>140</fpage><lpage>147</lpage><permissions><copyright-statement>Copyright &amp;#x00A9; Абуова А.У., Толеген У.Ж., Абуова Ф.У., Инербаев Т.М., Нуркенов С.А., Зәкиева Ж.Е., Каптагай Г.А., 2025</copyright-statement><copyright-year>2025</copyright-year><copyright-holder xml:lang="ru">Абуова А.У., Толеген У.Ж., Абуова Ф.У., Инербаев Т.М., Нуркенов С.А., Зәкиева Ж.Е., Каптагай Г.А.</copyright-holder><copyright-holder xml:lang="en">Abuova A.U., Tolegen U.Z., Abuova F.U., Inerbaev T.M., Nurkenov S.A., Zakiyeva Z.Y., Kaptagay G.A.</copyright-holder><license xml:lang="ru" license-type="creative-commons-attribution" xlink:href="https://creativecommons.org/licenses/by/4.0/" xlink:type="simple"><license-p>Данная работа распространяется под лицензией Creative Commons Attribution 4.0.</license-p></license><license xml:lang="en" license-type="creative-commons-attribution" xlink:href="https://creativecommons.org/licenses/by/4.0/" xlink:type="simple"><license-p>This work is licensed under a Creative Commons Attribution 4.0 License.</license-p></license></permissions><self-uri xlink:href="https://journals.nnc.kz/jour/article/view/791">https://journals.nnc.kz/jour/article/view/791</self-uri><abstract><p>Фотоиндуцированное расщепление воды с использованием фотокатализаторов в виде наночастиц является многообещающим и простым способом получения экологически чистого водорода.В настоящей работе мы исследуем потенциал модифицированного титаната бария (BaTiO3), недорогого оксида перовскита, получаемого из широко распространенных на земле прекурсоров, для разработки эффективных электрокатализаторов окисления воды, используя расчеты из первых принципов.</p><p>Было показано, что терминированная TiO2 BaTiO3(001) поверхность, является более перспективной с точки зрения ее использования в качестве катализатора. После замены Ti на Rh легирующий ион может перенять часть электронной плотности у соседних ионов кислорода. В результате во время реакции окисления воды ионы родия могут находиться в промежуточной степени окисления между 3+ и 4+. Это влияет на энергию адсорбции промежуточных продуктов реакции на поверхности катализатора, снижая величину избыточного потенциала. </p></abstract><trans-abstract xml:lang="en"><p>Photoinduced splitting of water using photocatalysts in the form of nanoparticles is a promising and simple way to produce environmentally friendly hydrogen. In this paper, we investigate the potential of modified barium titanate (BaTiO3), an inexpensive perovskite oxide obtained from precursors widely distributed on earth, to develop effective electrocatalysts for water oxidation using first-principles calculations.</p><p>It has been shown that the BaTiO3(001) surface terminated with TiO2 is more promising in terms of its use as a catalyst. After replacing Ti with Rh, the dopant ion can take over part of the electron density from neighboring oxygen ions. As a result, during the oxidation reaction of water, rhodium ions can be in an intermediate oxidation state between 3+ and 4+. This affects the adsorption energy of the reaction intermediates on the surface of the catalyst, reducing the excess potential.</p></trans-abstract><kwd-group xml:lang="ru"><kwd>электрокатализ</kwd><kwd>фотокатализ</kwd><kwd>титанат бария</kwd><kwd>ширина запрещенной зоны</kwd><kwd>перовскит</kwd><kwd>электродные материалы</kwd><kwd>расщепление воды</kwd></kwd-group><kwd-group xml:lang="en"><kwd>electrocatalysis</kwd><kwd>photocatalysis</kwd><kwd>barium titanate</kwd><kwd>band gap</kwd><kwd>perovskite</kwd><kwd>electrode materials</kwd><kwd>water splitting</kwd></kwd-group><funding-group xml:lang="ru"><funding-statement>Работа выполнена при финансовой поддержке Министерства науки и высшего образования Республики Казахстан, грант AP23489103 «Разработка гибридных перовскитных наноструктур для фотогенерации водорода».</funding-statement></funding-group></article-meta></front><back><ref-list><title>References</title><ref id="cit1"><label>1</label><citation-alternatives><mixed-citation xml:lang="ru">Fujishima, A., &amp; Honda, K. 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