TY - JOUR
T1 - Binding of molecular hydrogen to halide anions
T2 - A computational exploration of eco-friendly materials for hydrogen storage
AU - Pichierri, Fabio
N1 - Funding Information:
This work is supported by the Global COE program ‘International Center of Research and Education for Molecular Complex Chemistry’ (IREMC) and the Graduate School of Engineering of Tohoku University.
PY - 2012/1/5
Y1 - 2012/1/5
N2 - Using density functional theory calculations, we investigate the structures of the complexes derived from the interaction of molecular hydrogen to halide anions. The bromide anion can bind up to seven hydrogen molecules while both fluoride and chloride anions form stable complexes with up to six hydrogen molecules. According to the results of QTAIM analyses, closed shell interactions are operative in these complexes.
AB - Using density functional theory calculations, we investigate the structures of the complexes derived from the interaction of molecular hydrogen to halide anions. The bromide anion can bind up to seven hydrogen molecules while both fluoride and chloride anions form stable complexes with up to six hydrogen molecules. According to the results of QTAIM analyses, closed shell interactions are operative in these complexes.
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U2 - 10.1016/j.cplett.2011.11.038
DO - 10.1016/j.cplett.2011.11.038
M3 - Article
AN - SCOPUS:83555174393
SN - 0009-2614
VL - 519-520
SP - 83
EP - 88
JO - Chemical Physics Letters
JF - Chemical Physics Letters
ER -