Ab Initio Study of Molecular Hydrogen Adsorption in Covalent Organic Framework-1

2009 ◽  
Vol 113 (19) ◽  
pp. 8498-8504 ◽  
Author(s):  
Pornjuk Srepusharawoot ◽  
Ralph H. Scheicher ◽  
C. Moysés Araújo ◽  
Andreas Blomqvist ◽  
Udomsilp Pinsook ◽  
...  
Keyword(s):  
Ab Initio ◽  
Molecular Hydrogen ◽  
Hydrogen Adsorption ◽  
Ab Initio Study ◽  
Covalent Organic Framework ◽  
Organic Framework

Hydrogen adsorption of Li functionalized Covalent Organic Framework-366: An ab initio study

2013 ◽  
Vol 38 (33) ◽  
pp. 14276-14280 ◽  
Author(s):  
Pornjuk Srepusharawoot ◽  
Ekaphan Swatsitang ◽  
Vittaya Amornkitbamrung ◽  
Udomsilp Pinsook ◽  
Rajeev Ahuja
Keyword(s):  
Ab Initio ◽  
Hydrogen Adsorption ◽  
Ab Initio Study ◽  
Covalent Organic Framework ◽  
Organic Framework

Ab-initio modelling of atomic and molecular Hydrogen adsorption in graphite

2001 ◽  
Vol 677 ◽  
Author(s):  
Sara Letardi ◽  
Massimo Celino ◽  
Fabrizio Cleri ◽  
Vittorio Rosato ◽  
Manuela Volpe
Keyword(s):  
Ab Initio ◽  
Binding Sites ◽  
Molecular Hydrogen ◽  
Hydrogen Adsorption ◽  
Electronic Structure Calculations ◽  
Regular Lattice ◽  
Graphite Lattice ◽  
Structure Calculations ◽  
Graphitic Plane ◽  
Ab Initio Electronic Structure

ABSTRACTAb-initio electronic structure calculations have been used to evaluate the binding energy of atomic and molecular hydrogen to graphite lattice defects. Results show that graphite defects (Stone- Wales, vacancy) are preferred binding sites with respect to regular lattice sites. We find that molecular hydrogen is physisorbed between the graphite planes, but cannot diffuse across a graphitic plane.

Ab initio study of the molecular hydrogen occupancy in pure H2 and binary H2-THF clathrate hydrates

2017 ◽  
Vol 42 (27) ◽  
pp. 17136-17143 ◽  
Author(s):  
Jinxiang Liu ◽  
Jian Hou ◽  
Jiafang Xu ◽  
Haiying Liu ◽  
Gang Chen ◽  
...  
Keyword(s):  
Ab Initio ◽  
Molecular Hydrogen ◽  
Clathrate Hydrates ◽  
Ab Initio Study
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