ВЛИЯНИЕ ДОПИРОВАНИЯ Rh НА АКТИВНОСТЬ РЕАКЦИИ ВЫДЕЛЕНИЯ КИСЛОРОДА НА ПОВЕРХНОСТЯХ BaTiO₃(001)

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.

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. 

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