Selective direct deoxygenation of m-cresol on Heusler alloy catalysts via precise control of electronic structure: An integrated density function theory and microkinetic modeling study

Tao Zhou, Shenggui Ma, Qin Peng, Hongying Liu, Tingying Dou and Xia Jiang

Energy, 2024, vol. 312, issue C

Abstract: Directional designing a catalyst with high direct deoxygenation selectivity of Phenols during hydrodeoxygenation (HDO), remains a formidable challenge in cost-effectively converting biomass to bio-fuel and chemicals. Herein, we evaluated for the first time the catalytic performance of Heusler alloy surfaces for HDO process of m-cresol at the atomic scale. The direct deoxygenation (DDO) route of m-cresol on the Co2FeGa (110) surface at 573.15 K exhibited relatively low kinetic (1.20 eV) and thermodynamic (−0.04 eV) barriers, leading to high selectivity (near 100 %) for toluene production. The degree of rate control (DRC) analysis revealed that direct dehydroxylation constituted the rate-limiting elementary reaction. Additionally, by tailoring the Ga and Ge ratio on the Co2FeGa1-xGex (110) surface, an almost linear relationship (R2 = 0.95) was discovered between activation energy of C-OH and the d-band center energy of the Fe element in the unit cell. Both the activation energy of C-OH and d-band center energy of the Fe decreased with increasing Ge/Ga substitution ratio. This research unveils for the first time the catalytic performance of Heusler alloy for the selective direct deoxygenation of m-cresol, but also suggest the possibility tuning d-band center of Heusler alloys to precisely tailor the selectivity of DDO during HDO process.

Keywords: Hydrodeoxygenation (HDO); M-cresol; Heusler alloy Co2FeGa1-xGex; D-band center; DFT calculation; Microkinetic modeling (search for similar items in EconPapers)
Date: 2024
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Persistent link: https://EconPapers.repec.org/RePEc:eee:energy:v:312:y:2024:i:c:s0360544224033085

DOI: 10.1016/j.energy.2024.133532

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