Prediction of a multicenter-bonded solid boron hydride for hydrogen storage

Tesfaye A. Abtew, Bi Ching Shih, Pratibha Dev, Vincent Henry Crespi, Peihong Zhang

Research output: Contribution to journalArticle

16 Citations (Scopus)

Abstract

A layered solid boron hydride structure (B2H2) consisting of a hexagonal boron network and bridge hydrogen which has a gravimetric capacity of 8wt% hydrogen is predicted. The structural, electronic, and dynamical properties of the proposed structure are investigated using first-principles electronic structure methods. The absence of soft phonon modes confirms the dynamical stability of the proposed structure. Charging the structure significantly softens hydrogen related phonon modes. Boron modes, in contrast, are either hardened or not significantly affected by electron doping. Furthermore, self-doping the structure considerably reduces the energy barrier against hydrogen release. These results suggest that electrochemical charging or self-doping mechanisms may facilitate hydrogen release while the underlying boron network remains intact for subsequent rehydrogenation.

Original languageEnglish (US)
Article number094108
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume83
Issue number9
DOIs
StatePublished - Mar 7 2011

Fingerprint

boron hydrides
Boranes
Hydrogen storage
Hydrides
Boron
Hydrogen
hydrogen
predictions
boron
Doping (additives)
charging
Energy barriers
Electronic structure
electronic structure
Electrons
electronics
electrons

All Science Journal Classification (ASJC) codes

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

Cite this

@article{207b81be8483498493a60ecbdd8b63ac,
title = "Prediction of a multicenter-bonded solid boron hydride for hydrogen storage",
abstract = "A layered solid boron hydride structure (B2H2) consisting of a hexagonal boron network and bridge hydrogen which has a gravimetric capacity of 8wt{\%} hydrogen is predicted. The structural, electronic, and dynamical properties of the proposed structure are investigated using first-principles electronic structure methods. The absence of soft phonon modes confirms the dynamical stability of the proposed structure. Charging the structure significantly softens hydrogen related phonon modes. Boron modes, in contrast, are either hardened or not significantly affected by electron doping. Furthermore, self-doping the structure considerably reduces the energy barrier against hydrogen release. These results suggest that electrochemical charging or self-doping mechanisms may facilitate hydrogen release while the underlying boron network remains intact for subsequent rehydrogenation.",
author = "Abtew, {Tesfaye A.} and Shih, {Bi Ching} and Pratibha Dev and Crespi, {Vincent Henry} and Peihong Zhang",
year = "2011",
month = "3",
day = "7",
doi = "10.1103/PhysRevB.83.094108",
language = "English (US)",
volume = "83",
journal = "Physical Review B-Condensed Matter",
issn = "1098-0121",
publisher = "American Physical Society",
number = "9",

}

Prediction of a multicenter-bonded solid boron hydride for hydrogen storage. / Abtew, Tesfaye A.; Shih, Bi Ching; Dev, Pratibha; Crespi, Vincent Henry; Zhang, Peihong.

In: Physical Review B - Condensed Matter and Materials Physics, Vol. 83, No. 9, 094108, 07.03.2011.

Research output: Contribution to journalArticle

TY - JOUR

T1 - Prediction of a multicenter-bonded solid boron hydride for hydrogen storage

AU - Abtew, Tesfaye A.

AU - Shih, Bi Ching

AU - Dev, Pratibha

AU - Crespi, Vincent Henry

AU - Zhang, Peihong

PY - 2011/3/7

Y1 - 2011/3/7

N2 - A layered solid boron hydride structure (B2H2) consisting of a hexagonal boron network and bridge hydrogen which has a gravimetric capacity of 8wt% hydrogen is predicted. The structural, electronic, and dynamical properties of the proposed structure are investigated using first-principles electronic structure methods. The absence of soft phonon modes confirms the dynamical stability of the proposed structure. Charging the structure significantly softens hydrogen related phonon modes. Boron modes, in contrast, are either hardened or not significantly affected by electron doping. Furthermore, self-doping the structure considerably reduces the energy barrier against hydrogen release. These results suggest that electrochemical charging or self-doping mechanisms may facilitate hydrogen release while the underlying boron network remains intact for subsequent rehydrogenation.

AB - A layered solid boron hydride structure (B2H2) consisting of a hexagonal boron network and bridge hydrogen which has a gravimetric capacity of 8wt% hydrogen is predicted. The structural, electronic, and dynamical properties of the proposed structure are investigated using first-principles electronic structure methods. The absence of soft phonon modes confirms the dynamical stability of the proposed structure. Charging the structure significantly softens hydrogen related phonon modes. Boron modes, in contrast, are either hardened or not significantly affected by electron doping. Furthermore, self-doping the structure considerably reduces the energy barrier against hydrogen release. These results suggest that electrochemical charging or self-doping mechanisms may facilitate hydrogen release while the underlying boron network remains intact for subsequent rehydrogenation.

UR - http://www.scopus.com/inward/record.url?scp=79961056127&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=79961056127&partnerID=8YFLogxK

U2 - 10.1103/PhysRevB.83.094108

DO - 10.1103/PhysRevB.83.094108

M3 - Article

VL - 83

JO - Physical Review B-Condensed Matter

JF - Physical Review B-Condensed Matter

SN - 1098-0121

IS - 9

M1 - 094108

ER -