Density functional theory study of the mechanism for Ni(NHC)2 catalyzed dehydrogenation of ammonia-borane for chemical hydrogen storage

Journal of Organometallic Chemistry

Volumn 694, Issue 17, 2009, Pages 2831-2838

  Yang, Xinzheng ^a   Hall, Michael B ^a  

^a TEXAS A AND M UNIVERSITY   (United States)

Author keywords

Ammonia borane; Catalytic mechanism; Chemical hydrogen storage; Density functional theory; N heterocyclic carbene nickel

Indexed keywords

BASIS SETS; C-H BOND; CARBENE; CARBON ATOMS; CATALYTIC DEHYDROGENATION; CATALYTIC MECHANISM; CATALYTIC MECHANISMS; CATALYTIC PROCESS; CHEMICAL HYDROGEN STORAGE; HIGHER EFFICIENCY; LOW ENERGIES; LOWER ENERGY BARRIERS; METAL ATOMS; N-H BOND ACTIVATION; N-HETEROCYCLIC CARBENE NICKEL; NHC LIGANDS; REACTION MECHANISM; REACTION PATHWAYS;

AMMONIA; ATOMS; CATALYSIS; CATALYST REGENERATION; CHEMICAL ACTIVATION; CHEMICAL BONDS; DEHYDROGENATION; ENERGY CONVERSION; HYDROGEN; HYDROGEN STORAGE; LIGANDS; METAL FORMING; NICKEL; NICKEL ALLOYS; PROTON TRANSFER;

DENSITY FUNCTIONAL THEORY;

EID: 67650088648     PISSN: 0022328X     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.jorganchem.2009.04.018     Document Type: Article

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