The Cu-doping effects on dehydrogenation
of MgH2 (001)
and (110) surfaces were investigated by using first-principles calculations.
On the basis of the calculation results of total energy, the Cu dopant
prefers to occupy the interstitial site on both surfaces rather than
substitute a Mg atom, and the Cu dopant bonds with four adjacent H
ions to form a CuH4 cluster. The electronic structures
show that Cu–Mg and Cu–H interactions strongly weaken
Mg–H interactions, which leads to a reasonable expectation
of decreased dehydrogenation temperature. The kinetic barriers for
Cu-doped (001) and (110) surfaces are, respectively, reduced to 1.83
and 1.48 eV, showing that improved kinetics can be expected due to
the much lower desorption barriers on both Cu-doped surfaces. The
present results are beneficial to resolve the disputes between previous
reports on the catalytic effects of Cu-doping in the MgH2 system.
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