Journal
JOURNAL OF THE PHYSICAL SOCIETY OF JAPAN
Volume 82, Issue 3, Pages -Publisher
PHYSICAL SOC JAPAN
DOI: 10.7566/JPSJ.82.034603
Keywords
hydroxylated MgO(001) surfaces; Pt; surface diffusion; first-principles calculations; electronic structures
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Funding
- National Research Foundation of Korea [NRF-2012-0001348]
- Converging Research Center Program [2011K000620]
- Priority Research Centers Program through the NRF/MEST [2011-0018395]
- WCU (World Class University) program through the Korea Research Foundation
- MEST [R31-2008-000-10083-0]
- Korea Ministry of Education, Science, and Technology (MEST) through an institutional research program of the Korea Institute of Science and Technology (KIST) [2E22121]
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Density-functional theory calculations have been used to investigate adsorption and surface dynamics of Pt atoms on MgO(001) surfaces with surface-functional hydroxyl groups. Our calculation results show that the adsorption of Pt on hydroxylated MgO(001) is considerably enhanced by interactions among Pt, OH, and MgO surface atoms. We also find that the formation of PtOH complexes instead of Pt dimers is clearly favorable. This behavior is very similar to that of Au deposition on hydroxylated MgO(001). With regard to the surface kinetics, however, the behavior is quite different. Indeed, after the formation of PtOH on MgO(001), the surface diffusion of PtOH is found to be enhanced, as compared to that of Pt on MgO(001). This behavior is in sharp contrast with the low surface mobility previously observed for AuOH on MgO(001). Finally, the reason for this difference is discussed, based on the calculated electronic structures and charge states of Pt on hydroxylated MgO(001).
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