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Volumn 97, Issue 2, 2006, Pages

Oxidation catalysis by oxide-supported Au nanostructures: The role of supports and the effect of external conditions

Author keywords

[No Author keywords available]

Indexed keywords

CATALYSIS; CATALYST ACTIVITY; ELECTRIC CHARGE; ELECTRONIC STRUCTURE; NANOSTRUCTURED MATERIALS; OXIDATION;

EID: 33749120279     PISSN: 00319007     EISSN: 10797114     Source Type: Journal    
DOI: 10.1103/PhysRevLett.97.026101     Document Type: Article
Times cited : (93)

References (19)
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    • We utilize periodic pseudopotential plane wave DFT calculations with GGA-PW91 functional (http://www.camp.dtu.dk). The calculations were converged with respect to k-point sampling, number of oxide layers, plane wave cutoff, and the force convergence threshold of 0.05eV/. The top 2 Au layers are relaxed in the z direction while oxygen adsorbates were relaxed in all three directions. We have performed a number of studies, for different oxygen-vacancy concentrations, where all Au and O atoms were allowed to fully relax in all directions. While, depending on the oxygen-vacancy concentration, there might be surface restructuring and shifts in oxygen adsorption energy, the results of the fully relaxed calculations are in qualitative agreement with the results reported in Fig. 2.
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* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.