Insights into the adsorption and decomposition mechanisms of tar typical model compounds (benzene, toluene and phenol) on Ni(111) surface by DFT calculations
Journal of the Energy Institute(2024)
摘要
Studying the adsorption and decomposition of tar-typical model compounds on nickel surfaces is necessary to guide catalyst design. This study investigates the adsorption and decomposition mechanisms of three typical tar model compounds (benzene-benzene ring without branched chain, toluene-benzene ring with methyl group and phenol-benzene ring with hydroxyl group) on the Ni(111) surface using density functional theory calculations. The results showed that the most stable adsorption site was Bridge0 for benzene and Bridge0-F for toluene and phenol. The adsorption energies were −0.89 eV, −0.76 eV and −0.71 eV, respectively. During decomposition, benzene will first be dehydrogenated (energy barrier of 1.57 eV) and the benzene ring will be opened after the removal of the first H atom (2.10 eV). The rate-limiting step in benzene decomposition is the first dehydrogenation step (1.57 eV). Toluene decomposes like phenol by dehydrogenating functional groups before breaking the benzene ring. The rate-limiting step in the decomposition of toluene is the ring opening of the benzene ring (1.67 eV). The dehydrogenation of the benzene ring is the rate-limiting step in the decomposition of phenol (1.74 eV). This occurs after the removal of the hydrogen atom from the hydroxyl group.
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关键词
Tar modeling compounds,Adsorption,Decomposition,Ni-based catalysts,Density functional theory
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