DFT and DRIFTS Studies on the Adsorption of Acetate on the Ag/Al2O3 Catalyst | Zendy

Hongwei Gao | Zendy; Tingxia Yan | Zendy; Yunbo Yu | Zendy; Hong He | Zendy

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DFT and DRIFTS Studies on the Adsorption of Acetate on the Ag/Al₂O₃ Catalyst

Author(s) -

Hongwei Gao,

Tingxia Yan,

Yunbo Yu,

Hong He

Publication year - 2008

Publication title -

the journal of physical chemistry c

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 1.401

H-Index - 289

eISSN - 1932-7455

pISSN - 1932-7447

DOI - 10.1021/jp800177j

Subject(s) - density functional theory , adsorption , catalysis , infrared spectroscopy , fourier transform infrared spectroscopy , spectral line , diffuse reflectance infrared fourier transform , infrared , analytical chemistry (journal) , spectroscopy , diffuse reflection , chemistry , materials science , computational chemistry , optics , physics , organic chemistry , quantum mechanics , photocatalysis

The adsorption of acetate species (CH3COO-) on the Ag/ Al2O3 catalyst has been studied using in situ diffuse reflectance infrared Fourier transform spectroscopy and Density functional theory (DFT). The geometrical structures and vibrational spectra were obtained at the PBE1PBE level of DFT and compared with the corresponding experimental values. Theoretical calculations show that the calculated IR spectra are in good agreement with the experimental spectroscopic results.

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