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Shin, Hyung-Joon
Nanoscale Materials Science Lab (NMSL)
Research Interests
  • Scanning tunneling microscopy, surface science, interface science, nanomaterials

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Controlling water dissociation on an ultrathin MgO film by tuning film thickness

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Title
Controlling water dissociation on an ultrathin MgO film by tuning film thickness
Author
Jung, JaehoonShin, Hyung-JoonKim, YousooKawai, Maki
Keywords
THIN-FILMS; ENERGY; REACTIVITY; MOLECULES; CATALYSTS; SURFACES; MGO(100); METALS; STATE
Issue Date
2010-08
Publisher
AMER PHYSICAL SOC
Citation
PHYSICAL REVIEW B, v.82, no.8, pp.085413-1 - 085413-6
Abstract
Periodic density-functional theory calculations at the single-molecule level were used to study dissociation of water on ultrathin MgO films with varying thickness deposited on the Ag(100) surface. The enhanced chemical activity for water dissociation on MgO/Ag(100) originates from the greater stability of dissociated products, which is due in turn to the strong hybridization of their electronic states at the oxide-metal interface. Our results provide insights into the superiority of the monolayer MgO film surface over the bulk surface and the use of the film thickness to control heterogeneous catalysis in water dissociation.
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DOI
10.1103/PhysRevB.82.085413
ISSN
2469-9950
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MSE_Journal Papers
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