期刊
APPLIED SURFACE SCIENCE
卷 547, 期 -, 页码 -出版社
ELSEVIER
DOI: 10.1016/j.apsusc.2021.149170
关键词
Hydrodeoxygenation; DFT; Lignocellulosic biomass; Biochemical; H-2 dissociation; MoO3
类别
资金
- Chinese Academy of SciencesNational Science and Technology Development Agency (CAS-NSTDA) Joint Research Program [P1952712]
- Future Energy Flagship Project
- National Nanotechnology Center (NANOTEC) under NSTDA
- Thailand Research Fund [RSA6180080]
The research investigated the effect of Pt, Ni, and Cu promoters on MoO3-x/TiO2 catalysts in the hydrodeoxygenation (HDO) reaction of p-cresol through experiments and density functional theory (DFT) calculations. The study found that the different promoters had an impact on the catalyst's activity, with PtMoO3-x/TiO2 showing the best performance.
The effect of Pt, Ni, and Cu promoters on the partial reduced MoO3-x/TiO2 catalysts for the hydrodeoxygenation (HDO) reaction of p-cresol was investigated through experiments and density functional theory (DFT) calculations. The MoO3-x/TiO2 was firstly prepared and then Pt, Ni, or Cu precursor was introduced. The mixed Mo4+, Mo5+, and Mo6+ states were identified by XPS. The HR-TEM and TEM-EDX images suggest that the MoO3-x becomes amorphous and is well-dispersed on TiO2 supports leading to direct contact of the metal on MoO3-x/TiO2. The HDO of p-cresol under a low hydrogen pressure (5 bar) at 300 degrees C showed the %conversion as the following order: Pt-MoO3-x > Ni-MoO3-x > Cu-MoO3-x > MoO3-x. DFT results explained the differences of catalytic performance of the catalysts and the role of the promoters in enhancing the H-2 activation. The high electronegativity and density of state near the Fermi level are responsible for the high catalytic performance of PtMoO3-x/TiO2, which shows barrierless for H-2 dissociation and allows this catalyst to be active under a milder reaction temperature and pressure. These results deepen the fundamental understanding of the role of the promoters toward the key reaction step in HDO, which is beneficial for guiding the development of catalysts for biomass conversion.
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