The catalytic hydrodeoxygenation (HDO) of lignin is an important route to produce green aromatics. Herein we study the adsorption of key phenolic molecules (phenol, catechol, guaiacol, anisole) over various metallic nanoparticles (NP) (Ni, Cu, Co, Fe) supported over amorphous silica, by the periodic spin polarized density functional theory (DFT). CO and water are potential inhibiting molecules present in the lignin pyrolysis gas. Therefore their competing adsorption is also studied in details. Our calculations show that the oxygenated compounds have a stronger interaction at the interface between the NP cluster and the silica for all the studied metals. By comparing the resulting adsorption energies, we found that the Ni₁₃@silica catalyst is the most attractive one for oxygenated molecules. The most stable configuration is a phenol adsorption at the interface through the OH group with the silica surface and the aromatic ring with the transition metal cluster. In addition, we show that the adsorption of the oxygenated compounds is not impacted by the presence of inhibiting molecules on Fe₁₃@silica, Co₁₃@silica and Ni₁₃@silica catalysts. This type of DFT investigation appears to be useful to suggest suitable formulations for an optimal HDO of lignin.

木质素的催化加氢脱氧（HDO）是生产绿色芳烃的重要途径。在此，我们通过周期性自旋极化密度泛函理论 (DFT) 研究了关键酚类分子（苯酚、儿茶酚、愈创木酚、苯甲醚）在各种金属纳米粒子（NP）（Ni、Cu、Co、Fe）上的吸附在无定形二氧化硅上. CO和水是存在于木质素热解气体中的潜在抑制分子。因此，还详细研究了它们的竞争吸附。我们的计算表明，对于所有研究的金属，含氧化合物在 NP 簇和二氧化硅之间的界面处具有更强的相互作用。通过比较所得的吸附能，我们发现 Ni ₁₃@silica 催化剂是最吸引氧化分子的催化剂。最稳定的配置是在界面处通过 OH 基团与硅胶表面和芳香环与过渡金属簇吸附苯酚。此外，我们表明，含氧化合物的吸附不受 Fe ₁₃ @silica、Co ₁₃ @silica 和 Ni ₁₃ @silica 催化剂上抑制分子的影响。这种类型的 DFT 研究似乎有助于为木质素的最佳 HDO 提出合适的配方。