Role of MoO_x/Ni(111) interfacial sites in direct deoxygenation of phenol toward benzene

Abstract

Characterizing the active site structure and understanding the reaction mechanism at the metal/metal oxide interface are crucial for design and optimization of many catalytic processes. Herein, the structural evolution of...

Tuning Strong Metal‐Support Interactions for Enhancing Direct Deoxygenation of Biomass‐Lignin Derived Phenolics

“…However, these works ignored the reduced metal particle size may also contribute to the improved DDO activity, since the DDO reaction is structure sensitive and its activity is strongly dependent on the metal particle size. [17,[29][30] Chen and Pacchioni performed density functional theory (DFT) study of HDO of phenol on Ru 10 /TiO 2 (101), and showed that the presence of oxygen vacancy at the interfacial perimeter site favors DDO, although the barrier for C aroamtic -OH breakage is somewhat high (1.50 eV). [17] More recently, Wu et al performed DFT calculation of DDO of phenol on Mo 3 O x /Ni(111).…”

“…breaking. [30] The unit of distance is Å, and Ni, Mo and O atoms are in blue, green and red, respectively. (Copyright 2023, with permission from Royal Society of Chemistry).…”

“…[17] More recently, Wu et al performed DFT calculation of DDO of phenol on Mo 3 O x /Ni(111). [30] The results showed that phenol prefers adsorption at the interfacial perimeter site, via phenyl ring adsorption on Ni surface and O atom of phenol adsorption at oxophilic Mo with oxygen vacancy (Mo ov ) (Figure 2). Such adsorption configuration already activates the C aromatic -OH bond with increased bond length and therefore facilitates the direct C aromatic -OH bond cleavage.…”

“…More recently, Wu et al. performed DFT calculation of DDO of phenol on Mo 3 O x /Ni(111) [30] . The results showed that phenol prefers adsorption at the interfacial perimeter site, via phenyl ring adsorption on Ni surface and O atom of phenol adsorption at oxophilic Mo with oxygen vacancy (Mo ov ) (Figure 2).…”

“…Figure 2. The optimized structure of phenol adsorption at the interfacial perimeter site of Mo 3 O 5 /Ni(111) (left) and Mo 3 O 7 /Ni(111) (right) before CÀ Obreaking [30]. The unit of distance is Å, and Ni, Mo and O atoms are in blue, green and red, respectively.…”