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Abstract:
We applied periodic density-functional theory to investigate the adsorption of C2H2 on the Cu/Pt bimetallic and monometallic surfaces, including Cu-Pt-Pt and Pt-Cu-Pt representing the monolayer Cu on the Pt surface and subsurface Cu in the Pt surface, respectively. For the Pt(111) and Pt-Cu-Pt surfaces, C2H2 is preferentially a 3-fold "parallel-bridge" configuration, and a "mu-bridge" structure exists above the Cu(111) and Cu-Pt-Pt surfaces. The adsorption energy of C2H2 on these surfaces decreases in the order Pt(111) > Cu-Pt-Pt > Pt-Cu-Pt > Cu(111). The analysis of density of states, charge, and vibrational frequencies showed obviously weakening of the adsorbed C-C bond and high sp(2) character on the carbon atom. Furthermore, when the top-layer compositions are equal, the hearer the E-F d-band center is, the larger the C2H2 adsorption energy will be.
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CHINESE JOURNAL OF STRUCTURAL CHEMISTRY
ISSN: 0254-5861
CN: 35-1112/TQ
Year: 2013
Issue: 8
Volume: 32
Page: 1211-1221
0 . 4 7 7
JCR@2013
5 . 9 0 0
JCR@2023
ESI Discipline: CHEMISTRY;
JCR Journal Grade:4
CAS Journal Grade:4
Cited Count:
WoS CC Cited Count: 4
SCOPUS Cited Count:
ESI Highly Cited Papers on the List: 0 Unfold All
WanFang Cited Count:
Chinese Cited Count:
30 Days PV: 3
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