scholarly journals The Onset of Dehydrogenation in Solid Ammonia Borane: An Ab Initio Metadynamics Study

2019 ◽  
Vol 131 (12) ◽  
pp. 4016-4020 ◽  
Author(s):  
Valerio Rizzi ◽  
Daniela Polino ◽  
Emilia Sicilia ◽  
Nino Russo ◽  
Michele Parrinello
Keyword(s):  
Ab Initio ◽  
Ammonia Borane ◽  
Solid Ammonia

scholarly journals The Onset of Dehydrogenation in Solid Ammonia Borane: An Ab Initio Metadynamics Study

2019 ◽  
Vol 58 (12) ◽  
pp. 3976-3980 ◽  
Author(s):  
Valerio Rizzi ◽  
Daniela Polino ◽  
Emilia Sicilia ◽  
Nino Russo ◽  
Michele Parrinello
Keyword(s):  
Ab Initio ◽  
Ammonia Borane ◽  
Solid Ammonia

Vapor Phase Infrared Spectroscopy and Ab Initio Fundamental Anharmonic Frequencies of Ammonia Borane

2012 ◽  
Vol 116 (12) ◽  
pp. 3124-3136 ◽  
Author(s):  
Robert L. Sams ◽  
Sotiris S. Xantheas ◽  
Thomas A. Blake
Keyword(s):  
Infrared Spectroscopy ◽  
Ab Initio ◽  
Vapor Phase ◽  
Ammonia Borane ◽  
Anharmonic Frequencies

Ab initio investigation of ammonia-borane complexes for hydrogen storage

2007 ◽  
Vol 126 (18) ◽  
pp. 184703 ◽  
Author(s):  
Caetano R. Miranda ◽  
Gerbrand Ceder
Keyword(s):  
Hydrogen Storage ◽  
Ab Initio ◽  
Ammonia Borane

Kinetics study of solid ammonia borane hydrogen release – modeling and experimental validation for chemical hydrogen storage

2014 ◽  
Vol 16 (17) ◽  
pp. 7959-7968 ◽  
Author(s):  
Young Joon Choi ◽  
Ewa C. E. Rönnebro ◽  
Scot Rassat ◽  
Abhi Karkamkar ◽  
Gary Maupin ◽  
...  
Keyword(s):  
Hydrogen Storage ◽  
Experimental Validation ◽  
Ammonia Borane ◽  
Hydrogen Release ◽  
Kinetics Study ◽  
Hydrogen Capacity ◽  
Chemical Hydrogen Storage ◽  
Solid Ammonia

Hydrogen capacity and bulk kinetics comparisons of ammonia borane at 160 °C, 200 °C, 250 °C and 300 °C.

Hydrolysis of solid ammonia borane

2010 ◽  
Vol 195 (13) ◽  
pp. 4030-4035 ◽  
Author(s):  
Umit B. Demirci ◽  
Philippe Miele
Keyword(s):  
Ammonia Borane ◽  
Hydrolysis Of ◽  
Solid Ammonia

Structural and Dynamical Properties of Phase I of Solid Ammonia Borane

2014 ◽  
Vol 118 (33) ◽  
pp. 19266-19272 ◽  
Author(s):  
Liancheng Wang ◽  
Qingchun Wu ◽  
Aiping Zhou
Keyword(s):  
Phase I ◽  
Ammonia Borane ◽  
Dynamical Properties ◽  
Solid Ammonia

Ab initio calculations of the 1H and 14N NMR shielding constants in solid ammonia

1993 ◽  
Vol 2 (5) ◽  
pp. 265-268 ◽  
Author(s):  
Karol Jackowski ◽  
Andrzej Barszczewicz ◽  
Krzysztof Woźniak
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Shielding Constants ◽  
14N Nmr ◽  
Solid Ammonia

Dehydrogenation and Rehydrogenation of Ammonia Borane under Shock Loading: Ab Initio Molecular Dynamics Simulations

2020 ◽  
Vol 124 (50) ◽  
pp. 27300-27308
Author(s):  
Yao-Yao Huang ◽  
Lin-Xiang Ji ◽  
Lan-Ting Shi ◽  
Hai-Chao Ren ◽  
Zheng-Hua He ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Molecular Dynamics Simulations ◽  
Shock Loading ◽  
Ammonia Borane ◽  
Ab Initio Molecular Dynamics ◽  
Dynamics Simulations
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