期刊
BEILSTEIN JOURNAL OF ORGANIC CHEMISTRY
卷 10, 期 -, 页码 1775-1784出版社
BEILSTEIN-INSTITUT
DOI: 10.3762/bjoc.10.185
关键词
adsorption; benzene; coinage metals; density functional theory; dispersion correction; template
资金
- DFG Templates at the University of Bonn [SFB 624]
The adsorption of benzene on the M(111), M(100) and M(110) surfaces of the coinage metals copper (M = Cu), silver (M = Ag) and gold (M = Au) is studied on the basis of density functional theory (DFT) calculations with an empirical dispersion correction (D3). Variants of the Perdew-Burke-Ernzerhof functionals (PBE, RPBE and RevPBE) in combination with different versions of the dispersion correction (D3 and D3(BJ)) are compared. PBE-D3, PBE-D3(BJ) and RPBE-D3 give similar results which exhibit a good agreement with experimental data. RevPBE-D3 and RevPBE-D3(BJ) tend to overestimate adsorption energies. The inclusion of three-center terms (PBE-D3(ABC)) leads to a slightly better agreement with the experiment in most cases. Vertical adsorbate-substrate distances are calculated and compared to previous theoretical results. The observed trends for the surfaces and metals are consistent with the calculated adsorption energies.
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