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• W2949536481 startingPage "7564" @default.
• W2949536481 abstract "The formation of LiNH2BH3 from (LiH)4 and NH3BH3 and the subsequent dehydrogenation have been studied computationally at the CCSD(T)/6-311++G(3d,2p)//MP2/6-311++G(2d,p) level. A cubic unit of (LiH)4 is predicted to react readily with NH3BH3 to form LiNH2BH3 plus H2. The (LiH)4 tetramer enables dehydrogenation through the exchange of a hydride vertex of (LiH)4 and NH2BH3− where NH2BH3− is formed when the hydride vertex of (LiH)4 abstracts a proton from NH3. The free energy of activation for loss of H2 is reduced from 37.2 kcal/mol in NH3BH3 to 11.0 kcal/mol in (LiH)4 + NH3BH3. Further, H2 elimination from the (LiNH2BH3)2 dimer is predicted to be much easier than from the monomer which may suggest a cooperative H2-loss mechanism is possible in solid LiNH2BH3. While two molecules of H2 can be lost reversibly from (LiNH2BH3)2, loss of further H2 molecules is more difficult but could occur if the lattice energy stabilization accompanying H2 loss is sufficiently large." @default.
• W2949536481 created "2019-06-27" @default.
• W2949536481 creator A5042558079 @default.
• W2949536481 creator A5088135856 @default.
• W2949536481 date "2009-07-10" @default.
• W2949536481 modified "2023-09-23" @default.
• W2949536481 title "Mechanistic Study of LiNH₂BH₃ Formation from (LiH)₄ + NH₃BH₃ and Subsequent Dehydrogenation" @default.
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• W2949536481 doi "https://doi.org/10.1021/ic9001835" @default.
• W2949536481 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/19591435" @default.
• W2949536481 hasPublicationYear "2009" @default.
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