Rh ҚОСПАСЫНЫҢ BaTiO₃(001) БЕТТЕРІНДЕГІ ОТТЕГІНІҢ БӨЛІНУ РЕАКЦИЯСЫНЫҢ БЕЛСЕНДІЛІГІНЕ ӘСЕРІ

Нанобөлшектер түріндегі фотокатализаторларды қолдана отырып, судың фотоиндукцияланған бөлінуі экологиялық таза сутекті алудың перспективалы және қарапайым тәсілі болып табылады.Бұл жұмыста біз модификацияланған барий титанатының (BaTiO₃), жердегі кең таралған прекурсорлардан алынған арзан перовскит оксидінің потенциалын зерттейміз, бірінші принциптерден есептеулерді қолдана отырып, судың тотығуының тиімді электрокатализаторларын жасаймыз.

TiO₂ терминалы бар BaTiO₃(001) беті оны катализатор ретінде пайдалану тұрғысынан перспективалы екендігі көрсетілген. Ti-ді Rh-ге ауыстырғаннан кейін легирленген ион көршілес оттегі иондарынан Электрон тығыздығының бір бөлігін қабылдай алады. Нәтижесінде, судың Тотығу реакциясы кезінде родий иондары 3+ мен 4+ арасындағы аралық тотығу күйінде болуы мүмкін. Бұл катализатор бетіндегі аралық реакция өнімдерінің адсорбция энергиясына әсер етіп, артық потенциалдың мөлшерін азайтады. 

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