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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

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

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.

Suggested Citation

  • Zhou, Tao & Ma, Shenggui & Peng, Qin & Liu, Hongying & Dou, Tingying & Jiang, Xia, 2024. "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," Energy, Elsevier, vol. 312(C).
    • Handle: RePEc:eee:energy:v:312:y:2024:i:c:s0360544224033085
    DOI: 10.1016/j.energy.2024.133532
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    References listed on IDEAS

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