Tеоретическое исследование водородно-сорбционных свойств борокарбидов лития и магния

В данной работе была разработана статистическая теория водородосорбционных свойств соединений щелочных и щелочноземельных металлов M(BC)nHx (M = Li, Mg; 0 ≤ x ≤ 12, n = 1,2), поскольку ожидается, что такие гидрированные карбиды бора будут перспективными материалами для обратимого накопления и хранения водорода в больших количествах. Расчет свободной энергии этих кристаллов был выполнен на основе молекулярно-кинетических представлений, и выведено уравнение термодинамического равновесия такой системы, определяющее фазовую диаграмму P-T-c. Установлено, что растворимость водорода в этих соединениях зависит от температуры и внешнего давления, подтверждена возможность проявления эффекта гистерезиса. Полученные формулы позволяют установить P-, T-условия высокого содержания водорода в карбидных системах бора и могут позволить выбрать оптимальный состав материала для хранения водорода, режим технологического процесса, разработать экспериментальную технологию решения практических проблем, в случае если энергетические параметры этих материалов известны из независимых экспериментов.

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