Hydrogen diffusion in bulk and nanoclusters of MgH2 and the role of catalysts on the basis of ab initio molecular dynamics

M. Ramzan; T. Hussain; R. Ahuja

doi:10.1063/1.3152250

Hydrogen diffusion in bulk and nanoclusters of MgH2 and the role of catalysts on the basis of ab initio molecular dynamics

M. Ramzan, T. Hussain, R. Ahuja

School of Molecular Sciences

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

16 Citations (Scopus)

Abstract

We present ab initio molecular dynamics calculations based on density functional theory to study the hydrogen-deuterium exchange in bulk and nanoclusters of MgH2. Our calculations reveal the important role of catalysts to diffuse the hydrogen at low temperatures and increase the diffusion rate. We determine the diffusion constants, 〈D〉 of deuterium, and show the single hydrogen-deuterium exchange in bulk and nanocluster of MgH2. Our calculated value of diffusion constant of deuterium in bulk MgH2 is in excellent agreement with the experimental value. Furthermore, we show the edge site importance of catalysts in the fast diffusion of hydrogen. © 2009 American Institute of Physics.

Original language	English
Journal	Applied Physics Letters
Volume	94
Issue number	22
DOIs	https://doi.org/10.1063/1.3152250
Publication status	Published - 1 Jun 2009

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title = "Hydrogen diffusion in bulk and nanoclusters of MgH2 and the role of catalysts on the basis of ab initio molecular dynamics",

abstract = "We present ab initio molecular dynamics calculations based on density functional theory to study the hydrogen-deuterium exchange in bulk and nanoclusters of MgH2. Our calculations reveal the important role of catalysts to diffuse the hydrogen at low temperatures and increase the diffusion rate. We determine the diffusion constants, 〈D〉 of deuterium, and show the single hydrogen-deuterium exchange in bulk and nanocluster of MgH2. Our calculated value of diffusion constant of deuterium in bulk MgH2 is in excellent agreement with the experimental value. Furthermore, we show the edge site importance of catalysts in the fast diffusion of hydrogen. {\textcopyright} 2009 American Institute of Physics.",

keywords = "Ab initio molecular dynamics Calculated values Diffusion constant Diffusion rate Edge sites Experimental values Fast diffusion Hydrogen diffusion Hydrogen-deuterium exchange Low temperatures Catalysis Catalysts Density functional theory Deuterium Dynamics Hydrogen Molecular dynamics Nanoclusters Diffusion",

author = "M. Ramzan and T. Hussain and R. Ahuja",

year = "2009",

month = jun,

day = "1",

doi = "10.1063/1.3152250",

language = "English",

volume = "94",

journal = "Applied Physics Letters",

issn = "0003-6951",

publisher = "American Institute of Physics",

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TY - JOUR

T1 - Hydrogen diffusion in bulk and nanoclusters of MgH2 and the role of catalysts on the basis of ab initio molecular dynamics

AU - Ramzan, M.

AU - Hussain, T.

AU - Ahuja, R.

PY - 2009/6/1

Y1 - 2009/6/1

N2 - We present ab initio molecular dynamics calculations based on density functional theory to study the hydrogen-deuterium exchange in bulk and nanoclusters of MgH2. Our calculations reveal the important role of catalysts to diffuse the hydrogen at low temperatures and increase the diffusion rate. We determine the diffusion constants, 〈D〉 of deuterium, and show the single hydrogen-deuterium exchange in bulk and nanocluster of MgH2. Our calculated value of diffusion constant of deuterium in bulk MgH2 is in excellent agreement with the experimental value. Furthermore, we show the edge site importance of catalysts in the fast diffusion of hydrogen. © 2009 American Institute of Physics.

AB - We present ab initio molecular dynamics calculations based on density functional theory to study the hydrogen-deuterium exchange in bulk and nanoclusters of MgH2. Our calculations reveal the important role of catalysts to diffuse the hydrogen at low temperatures and increase the diffusion rate. We determine the diffusion constants, 〈D〉 of deuterium, and show the single hydrogen-deuterium exchange in bulk and nanocluster of MgH2. Our calculated value of diffusion constant of deuterium in bulk MgH2 is in excellent agreement with the experimental value. Furthermore, we show the edge site importance of catalysts in the fast diffusion of hydrogen. © 2009 American Institute of Physics.

KW - Ab initio molecular dynamics Calculated values Diffusion constant Diffusion rate Edge sites Experimental values Fast diffusion Hydrogen diffusion Hydrogen-deuterium exchange Low temperatures Catalysis Catalysts Density functional theory Deuterium Dynamics

U2 - 10.1063/1.3152250

DO - 10.1063/1.3152250

M3 - Article

SN - 0003-6951

VL - 94

JO - Applied Physics Letters

JF - Applied Physics Letters

IS - 22

ER -

Hydrogen diffusion in bulk and nanoclusters of MgH2 and the role of catalysts on the basis of ab initio molecular dynamics

Abstract

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