H2-Anion Interactions and Energy Calculations for Imidazolium-based Ionic Liquids as Hydrogen Storage Materials
作者： Mustafa Karakaya , Fatih Ucun
DOI: 10.19072/IJET.56145
关键词:
摘要: The aims of this study are to explore the molecular hydrogen-anion interactions and assess energy calculations in imidazolium-based compounds. stable modes were structurally discussed after achieving optimizations by density functional theory. It is concluded that interaction energies very weak against strong lengths. impacts loaded hydrogen structure frontier orbital analysis. While amounts H 2 involved increased, changes gap calculated. bonding on cation–anion n –anion compared.
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