Structures and vibrational frequencies of CO adsorbed on transition metals from calculations using the vdW-DF2 functional

Computational and Theoretical Chemistry(2015)

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摘要
•DFT calculations of CO adsorption on surfaces and clusters of 7 transition metals.•Site preferences and adsorption energies well reproduced with vdW-DF2.•Calculated vibrational frequencies systematically lower than experimental values.•After uniform scaling, mean absolute deviation ∼13cm−1 for all systems.•Vibrational spectra of dense layers of CO on Co(0001) and Pd(111) rationalized.
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关键词
vdW-DF2 functional,CO adsorption,Transition metals,Vibrational frequencies,Scaling factor
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