Biomass-based renewable hydrocarbon fuel is a complex mix that contains many oxygenating substances, in particular phenolics, which leads to adverse consequences such as reduced engine energy performance and increased toxic gas emissions. Density functional theory calculations were found to be useful to identify the efficient formulations of adsorbents in various selective trapping applications, and particularly for separating phenol from toluene for biofuel purification. Various interaction modes of the considered molecules on different adsorbents, such as Fe, Co, Ni and Cu@silica, were systematically investigated to show that silica surfaces, especially Cu@silica, are potentially selective towards phenol versus toluene.

中文翻译：

---

苯酚和甲苯在二氧化硅负载的过渡金属簇上的竞争吸附用于生物燃料纯化

基于生物质的可再生碳氢燃料是一种复杂的混合物，包含许多氧化物质，尤其是酚类物质，会导致不利后果，例如发动机能量性能降低和有毒气体排放增加。发现密度泛函理论计算可用于确定各种选择性捕集应用中吸附剂的有效配方，特别是用于从甲苯中分离苯酚以进行生物燃料纯化。系统研究了所考虑分子在不同吸附剂（如 Fe、Co、Ni 和 Cu@silica）上的各种相互作用模式，以表明二氧化硅表面，尤其是 Cu@silica，对苯酚和甲苯具有潜在的选择性。