期刊
APPLIED SURFACE SCIENCE
卷 596, 期 -, 页码 -出版社
ELSEVIER
DOI: 10.1016/j.apsusc.2022.153635
关键词
Methanol steam reforming (MSR); Density functional theory (DFT); Catalyst; Hydrogen production; Adsorption mechanism
类别
资金
- National Key Research and Development Project of China [2017YFE0130800]
- National Natural Science Foundation of China [91741122, 52006136]
Modeling of a bimetallic catalyst surface and conducting DFT calculations have improved the adsorption performance of the catalyst and optimized the catalytic performance of methanol steam reforming, while reducing carbon deposition. These findings provide important theoretical guidance for the design of efficient Cu-Ni alloy catalysts in the future.
Modeling of a bimetallic catalyst surface and DFT calculations of its adsorption capacity, as well as methanol steam reforming (MSR) pathways, are of great theoretical achievements in the search for efficient hydrogenproduction catalysts. Herein, the single Ni-embedded model (NiCu(1 1 1)) and single Ni-adsorbed model (ANiCu(1 1 1)) are built, and DFT calculations are carried out to determine different adsorption capabilities. The results show that adding Ni atoms can improve adsorption performance significantly, which is beneficial to the interaction between reactant molecules and catalyst surfaces. The adsorption energies on the A-NiCu(1 1 1) surface are much greater than those on the NiCu(1 1 1) surface. Further, some key elementary reactions of MSR are carried out to evaluate the catalytic performances and carbon deposition effects of two surfaces. The stepwise dehydrogenation of methanol molecules, the decomposition of water molecules, and other reactions of some intermediates are analyzed in detail. On the A-NiCu(1 1 1) surface, the activation energy barriers of stepwise dehydrogenation of methanol molecules and water decomposition are reduced. The NiCu(1 1 1) surface shows advantages in inhibiting the surface carbon deposition. This can provide theoretical ideas for the design of highefficiency Cu-Ni alloy catalysts in the future.
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