Improvement in the hydrogen desorption from MgH2 upon transition metals doping: A hybrid density functional calculations

T. Hussain; T. A. Maark; B. Pathak; R. Ahuja

doi:10.1063/1.4826521

Improvement in the hydrogen desorption from MgH2 upon transition metals doping: A hybrid density functional calculations

T. Hussain, T. A. Maark, B. Pathak, R. Ahuja

Research output: Contribution to journal › Article › peer-review

16 Citations (Scopus)

Abstract

This study deals with the investigations of structural, electronic and thermodynamic properties of MgH2 doped with selected transition metals (TMs) by means of hybrid density functional theory (PBE0). On the structural side, the calculated lattice parameters and equilibrium volumes increase in case of Sc, Zr and Y opposite to all the other dopants indicating volumetrically increased hydrogen density. Except Fe, all the dopants improve the kinetics of MgH2 by reducing the heat of adsorption with Cu, Nb, Ni and V proving more efficient than others studied TM's. The electronic properties have been studied by density of states and correlated with hydrogen adsorption energies. © 2013 © 2013 Author(s).

Original language	English
Article number	102117
Journal	AIP Advances
Volume	3
Issue number	10
DOIs	https://doi.org/10.1063/1.4826521
Publication status	Published - 18 Oct 2013
Externally published	Yes

Access to Document

10.1063/1.4826521Licence: CC BY

https://www.scopus.com/inward/record.uri?eid=2-s2.0-84891530104&doi=10.1063%2f1.4826521&partnerID=40&md5=149e2245badd8cd9bcc663ffd0833a0e

Cite this

@article{6c4b65988ba2460d9966414818238845,

title = "Improvement in the hydrogen desorption from MgH2 upon transition metals doping: A hybrid density functional calculations",

abstract = "This study deals with the investigations of structural, electronic and thermodynamic properties of MgH2 doped with selected transition metals (TMs) by means of hybrid density functional theory (PBE0). On the structural side, the calculated lattice parameters and equilibrium volumes increase in case of Sc, Zr and Y opposite to all the other dopants indicating volumetrically increased hydrogen density. Except Fe, all the dopants improve the kinetics of MgH2 by reducing the heat of adsorption with Cu, Nb, Ni and V proving more efficient than others studied TM's. The electronic properties have been studied by density of states and correlated with hydrogen adsorption energies. {\textcopyright} 2013 {\textcopyright} 2013 Author(s).",

keywords = "Density of state Heat of adsorption Hybrid density functional calculations Hybrid density functional theory Hydrogen adsorption Hydrogen densities Hydrogen desorption Density functional theory Doping (additives) Electronic properties Transition metals Hydrogen",

author = "T. Hussain and Maark, {T. A.} and B. Pathak and R. Ahuja",

year = "2013",

month = oct,

day = "18",

doi = "10.1063/1.4826521",

language = "English",

volume = "3",

journal = "AIP Advances",

issn = "2158-3226",

publisher = "American Institute of Physics",

number = "10",

}

TY - JOUR

T1 - Improvement in the hydrogen desorption from MgH2 upon transition metals doping: A hybrid density functional calculations

AU - Hussain, T.

AU - Maark, T. A.

AU - Pathak, B.

AU - Ahuja, R.

PY - 2013/10/18

Y1 - 2013/10/18

N2 - This study deals with the investigations of structural, electronic and thermodynamic properties of MgH2 doped with selected transition metals (TMs) by means of hybrid density functional theory (PBE0). On the structural side, the calculated lattice parameters and equilibrium volumes increase in case of Sc, Zr and Y opposite to all the other dopants indicating volumetrically increased hydrogen density. Except Fe, all the dopants improve the kinetics of MgH2 by reducing the heat of adsorption with Cu, Nb, Ni and V proving more efficient than others studied TM's. The electronic properties have been studied by density of states and correlated with hydrogen adsorption energies. © 2013 © 2013 Author(s).

AB - This study deals with the investigations of structural, electronic and thermodynamic properties of MgH2 doped with selected transition metals (TMs) by means of hybrid density functional theory (PBE0). On the structural side, the calculated lattice parameters and equilibrium volumes increase in case of Sc, Zr and Y opposite to all the other dopants indicating volumetrically increased hydrogen density. Except Fe, all the dopants improve the kinetics of MgH2 by reducing the heat of adsorption with Cu, Nb, Ni and V proving more efficient than others studied TM's. The electronic properties have been studied by density of states and correlated with hydrogen adsorption energies. © 2013 © 2013 Author(s).

KW - Density of state Heat of adsorption Hybrid density functional calculations Hybrid density functional theory Hydrogen adsorption Hydrogen densities Hydrogen desorption Density functional theory Doping (additives) Electronic properties Transition metals Hyd

U2 - 10.1063/1.4826521

DO - 10.1063/1.4826521

M3 - Article

SN - 2158-3226

VL - 3

JO - AIP Advances

JF - AIP Advances

IS - 10

M1 - 102117

ER -

Improvement in the hydrogen desorption from MgH2 upon transition metals doping: A hybrid density functional calculations

Abstract

Access to Document

Fingerprint

Cite this