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Be, Li and Sc functionalized borane B 6 H 6 and carborane C 2 B 4 H 6 for hydrogen storage: A comparison using first principles approach and molecular dynamics simulations
Author(s) -
Konda Ravinder,
Titus Elby,
Chaudhari Ajay
Publication year - 2021
Publication title -
international journal of energy research
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.808
H-Index - 95
eISSN - 1099-114X
pISSN - 0363-907X
DOI - 10.1002/er.6342
Subject(s) - borane , adsorption , boranes , hydrogen storage , metal , chemistry , molecule , carborane , hydrogen , hydrogen atom , transition metal , inorganic chemistry , atom (system on chip) , stereochemistry , organic chemistry , catalysis , boron , alkyl , computer science , embedded system
Summary Hydrogen adsorption properties of functionalized closo‐dicarborane (C 2 B 4 H 6 ) and boranes (B 6 H 6 ) are studied and compared using quantum chemical methods. More number of H 2 molecules gets adsorbed on metal functionalized carboranes than metal functionalized boranes considered in this work. One, three and five H 2 molecules get adsorbed on each metal atom in B 6 H 4 Be 2 , B 6 H 4 Li 2 and B 6 H 4 Sc 2 complexes, respectively. One additional H 2 molecule per metal atom gets adsorbed on C 2 B 4 H 4 Be 2 , C 2 B 4 H 4 Li 2 and C 2 B 4 H 4 Sc 2 complexes than B 6 H 4 Be 2 , B 6 H 4 Li 2 and B 6 H 4 Sc 2 complexes, respectively. The H 2 uptake capacity of C 2 B 4 H 4 Be 2 , C 2 B 4 H 4 Li 2 and C 2 B 4 H 4 Sc 2 complexes is found to be 8.28, 15.92 and 13.04 wt%, respectively, whereas that of B 6 H 4 Be 2 , B 6 H 4 Li 2 and B 6 H 4 Sc 2 complexes is found to be 4.43, 12.75 and 11.26 wt%, respectively. Adsorption energy values reveal that though more number H 2 molecules get adsorbed on metal functionalized carboranes H 2 adsorption on metal functionalized carboranes is thermodynamically unfavourable even at very low temperature whereas it is favourable on B 6 H 4 Be 2 , B 6 H 4 Li 2 , and B 6 H 4 Sc 2, below 185, 110 and 170 K respectively. B 6 H 4 Be 2 , B 6 H 4 Li 2 , and B 6 H 4 Sc 2 as well as C 2 B 4 H 4 Be 2 , C 2 B 4 H 4 Li 2 , and C 2 B 4 H 4 Sc 2 complexes are not promising materials for hydrogen storage at room temperature. However, metal doped B 6 H 6 are promising candidate for hydrogen storage at low temperature and 1 atm pressure. For Be, Li and Sc doped B 6 H 6 the H 2 adsorption is thermodynamically favourable below 185, 110 and 170 K, respectively. Zero point energy correction has the larger effect on H 2 adsorption energy for Be, Li and Sc functionalized borane than Be, Li and Sc functionalized carborane.