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• W3088702461 abstract "In this study, he effect of the reaction medium on the initial hydrogen decomposition of the NaBH4 hydrolysis reaction in the presence of the Co catalyst surface has been theoretically investigated using the CASTEP package program based on density functional theory. The main purpose of the research is to distinguish the catalytic effects of fcc cobalt surfaces on the decomposition of hydrogen from NaBH4 and to determine the effects of the environments formed by the hydrolysis of water at the most efficient cobalt surface on hydrogen decomposition. Therefore, the common surface types Co(111), Co(110), and Co(100) surfaces of the fcc cobalt crystal were used to determine the effect of fcc surface structure on hydrogen decomposition from NaBH4 and water decomposition. The activation energies required for hydrogen decomposition from NaBH4 on the catalyst surface of Co(111) with the lowest activation barrier were determined for each possible reaction medium containing different concentrations of H* atoms, OH* radicals, and H2O* molecules. The variation of the activation energies calculated for the reaction paths chosen for different amounts of H* atoms and OH* radicals are in good agreement with experimental expectations. According to our results, the value of activation energy increases as the ratio of OH* radicals increases." @default.
• W3088702461 created "2020-10-01" @default.
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• W3088702461 date "2020-09-24" @default.
• W3088702461 modified "2023-09-27" @default.
• W3088702461 title "Effect of the reaction medium on the progression of NaBH4 hydrolysis reaction on fcc Co surfaces: A DFT study" @default.
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