Proton Conduction Mechanism in Proton-Conducting PVPA-<i>x</i>Im Composites Investigated by Theoretical Approaches
نویسندگان
چکیده
منابع مشابه
Proton-conducting Oxides
■ Abstract The structural and chemical parameters determining the formation and mobility of protonic defects in oxides are discussed, and the paramount role of high-molar volume, coordination numbers, and symmetry are emphasized. Symmetry also relates to the structural and chemical matching of the acceptor dopant. Y-doped BaZrO 3-based oxides are demonstrated to combine high stability with high...
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Saccharopine dehydrogenase (SDH) is the last enzyme in the AAA pathway of l-lysine biosynthesis. On the basis of crystal structures of SDH, the whole catalytic cycle of SDH has been studied by using density functional theory (DFT) method. Calculation results indicate that hydride transfer is the rate-limiting step with an energy barrier of 25.02kcal/mol, and the overall catalytic reaction is ca...
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ژورنال
عنوان ژورنال: Journal of Computer Chemistry, Japan
سال: 2020
ISSN: 1347-1767,1347-3824
DOI: 10.2477/jccj.2020-0028