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Hydrogenation mechanism in lanthanum-activated magnesium films |
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| Authors: | Guangxin Wu Jieyu Zhang Yongquan Wu Qian Li Kuochih Chou and Xinhua Bao |
| Institution: | (1) Institute of Chemical Research of Catalonia (ICIQ), Avgda. Pa?sos Catalans 16, 43007 Tarragona, Spain;(2) Institute for Chemical and Bioengineering, Department of Chemistry and Applied Biosciences, ETH Z?rich, HCI E 125, Wolfgang-Pauli-Strasse 10, CH-8093 Z?rich, Switzerland; |
| Abstract: | With density-functional theory, the dissociative chemisorptions and diffusion processes of hydrogen on both pure and La-doped Mg(0001) surfaces are studied. Calculation results show that the energy barrier obtained for hydrogen dissociation on the La-doped Mg(0001) surface is smaller due to back-donated bonding between molecular H2 and doped La atom. The obtained diffusion barriers (0.8–0.22 eV) imply a fast motion of atomic H on La-doped Mg(0001) surface. |
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