This study explores the efficacy of a cost-effective Cu-ZnO-Al₂O₃ catalyst for one-pot hydrodeoxygenation of guaiacol into hydrocarbons. Notably, complete conversion of guaiacol was achieved, yielding a 99.6% hydrocarbon over the robust Cu(6)Zn(3)Al(1) catalyst under the conditions of 4 MPa H₂, 300 °C, and 8 h with a catalyst/guaiacol ratio of 0.5 g/1.0 g. In-depth catalyst characterizations unveiled the presence of oxygen vacancies within the ZnO surface layer, acting as pivotal active sites that facilitated the hydrodeoxygenation of guaiacol. Furthermore, Density Functional Theory (DFT) calculations were employed to evaluate several potential active sites, revealing that the oxygen vacancy of ZnO on the Cu surface played a crucial role. This vacancy enhanced the adsorption of intermediate cyclohexanol and markedly reduced the energy barrier for the rate-limiting step. This comprehensive investigation sheds light on the catalytic pathway and offers insights into designing efficient and sustainable biofuel production processes.

_{本研究探讨了一种经济高效的 Cu-ZnO-Al 2} O ₃催化剂对愈创木酚一锅加氢脱氧生成碳氢化合物的功效。_{值得注意的是，在 4 MPa H 2} 、300 °C 和 8小时的条件下，在坚固的 Cu(6)Zn(3)Al(1) 催化剂上，愈创木酚实现了完全转化，产生了 99.6 % 的烃/愈创木酚比例为0.5克/1.0克。深入的催化剂表征揭示了 ZnO 表面层内存在的氧空位，作为促进愈创木酚加氢脱氧的关键活性位点。此外，采用密度泛函理论（DFT）计算来评估几个潜在的活性位点，表明Cu表面ZnO的氧空位起着至关重要的作用。该空位增强了中间体环己醇的吸附，并显着降低了限速步骤的能垒。这项全面的研究揭示了催化途径，并为设计高效和可持续的生物燃料生产工艺提供了见解。