Boron-doped hydrogenated Al-3 clusters: A material for hydrogen storage


Muz I., Atis M.

JOURNAL OF ALLOYS AND COMPOUNDS, cilt.667, ss.275-281, 2016 (SCI İndekslerine Giren Dergi) identifier identifier

  • Cilt numarası: 667
  • Basım Tarihi: 2016
  • Doi Numarası: 10.1016/j.jallcom.2016.01.151
  • Dergi Adı: JOURNAL OF ALLOYS AND COMPOUNDS
  • Sayfa Sayıları: ss.275-281

Özet

The energetic and structural stabilities of Al3BH2n (n = 0-6) clusters are investigated using ab initio calculations. Structural isomers are found using the stochastic search method to search for minima structures, followed by B3LYP optimizations; single-point CCSD(T) calculations are performed to compute relative energies. Chemical bonding analysis is also performed using the adaptive natural density partitioning method to investigate the chemical bonding in the clusters and to elucidate their structural evolution. Our results and analyses indicate that the stability of the boron-doped hydrogenated Al-3 clusters increases as more hydrogen molecules are adsorbed, whereas the H-2 loss energy decreases. The results are in good agreement with available theoretical findings. (C) 2016 Elsevier B.V. All rights reserved.

The energetic and structural stabilities of Al3BH2n (n = 0-6) clusters are investigated using ab initio calculations. Structural isomers are found using the stochastic search method to search for minima structures, followed by B3LYP optimizations; single-point CCSD(T) calculations are performed to compute relative energies. Chemical bonding analysis is also performed using the adaptive natural density partitioning method to investigate the chemical bonding in the clusters and to elucidate their structural evolution. Our results and analyses indicate that the stability of the boron-doped hydrogenated Al-3 clusters increases as more hydrogen molecules are adsorbed, whereas the H-2 loss energy decreases. The results are in good agreement with available theoretical findings.