Published June 2012 | Version v1
Journal article Metadata-only

Adsorption and dissociation of H2 on Mg2Ni(010) surface

Creators

  • 1. Department of Information and Computing Science, Guangxi University of Technology, Liuzhou (China)
  • 2. College of Physics Science and Technology, Guangxi University, Nanning (China)

Description

The adsorption energy and reaction barrier of H2 dissociation on the Mg2Ni(010) face were studied using first-principle plane wave pseudopotential (PW-PP) method. The top site of Ni (Hor1) was found to be the most favorable molecular adsorption site, the distances (rd) between the Mg2Ni (010) face and the H2 molecule are 1.6286 Å, and the H-H bond length (rH) is stretched up to 0.9174 Å from 0.738 Å, with the highest adsorption energy of 0.6769 eV. It is found that the activation energy for dissociation of H2 is 0.2778 eV, with considerably higher adsorption energy than that of the molecular cases. The bonding between the hydrogen atom and Mg2Ni(010) face is stronger, and the charges transfer to hydrogen atoms mainly from the Ni. (authors)

Additional details

Publishing Information

Journal Title
Journal of Atomic and Molecular Physics
Journal Volume
29
Journal Issue
3
Journal Page Range
p. 523-531
ISSN
1000-0364

INIS

Country of Publication
China
Country of Input or Organization
China
INIS RN
46127335
Subject category
S75: CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY;
Descriptors DEI
ACTIVATION ENERGY; ADSORPTION; ATOMS; BOND LENGTHS; BONDING; DIFFUSION BARRIERS; DISSOCIATION; HYDROGEN; MAGNESIUM ALLOYS; MILLI EV RANGE; MOLECULES; NICKEL ALLOYS; POTENTIALS; SURFACES; WAVE PROPAGATION
Descriptors DEC
ALLOYS; DIMENSIONS; ELEMENTS; ENERGY; ENERGY RANGE; FABRICATION; JOINING; LENGTH; NONMETALS; SORPTION; TRANSITION ELEMENT ALLOYS

Optional Information

Notes
9 figs., 4 tabs., 24 refs.