Solvation enhanced long-range proton transfer in aqueous phase for glycolaldehyde hydrogenation over Ru/C catalyst

Qiao, Ying; Cao, Wei; Qian, Sheng-Jie; Yao, Zhen; Wang, Yang-Gang1

2024-02-21

10.1063/5.0185491

JOURNAL OF CHEMICAL PHYSICS   影响因子和分区

0021-9606

1089-7690

The catalytic hydrogenation of biomass-derived chemicals is essential in chemical industry due to the growing demand for sustainable and renewable energy sources. In this study, we present a comprehensive theoretical investigation regarding the hydrogenation of glycolaldehyde to ethylene glycol over a Ru/C catalyst by employing density functional theory and ab initio molecular dynamics simulations. With inclusion of explicit solvation, we have demonstrated that the glycolaldehyde hydrogenation is significantly improved due to the fast proton transfer through the hydrogen bond network. The enhanced activity could be attributed to the participation of the solvent water as the hydrogen source and the highly positively charged state of a Ru cluster in an aqueous phase, which are critical for the activation of aldehyde groups and proton-assisted hydrogenation. Overall, our findings provide valuable insights into glycolaldehyde hydrogenation over Ru/C catalysts in the aqueous phase, highlighting the importance of solvation effects in the biomass conversion.

SCI ; EI

英语

通讯

Natural Science Foundation of Guangdong Provincehttps://doi.org/10.13039/501100003453[2022YFA1503102] ; National Key R&D Program of China["22022504","22003022"] ; NSFC[2021A1515010213] ; Natural Science Foundation of Guangdong, China[2019QN01L353]

Chemistry ; Physics

Chemistry, Physical ; Physics, Atomic, Molecular & Chemical

WOS:001167271600002

AIP Publishing

CHEMISTRY

Web of Science

1.Southern Univ Sci & Technol, Dept Chem, Shenzhen 518055, Guangdong, Peoples R China
2.Southern Univ Sci & Technol, Guangdong Prov Key Lab Catalysis, Shenzhen 518055, Guangdong, Peoples R China

Qiao, Ying,Cao, Wei,Qian, Sheng-Jie,et al. Solvation enhanced long-range proton transfer in aqueous phase for glycolaldehyde hydrogenation over Ru/C catalyst[J]. JOURNAL OF CHEMICAL PHYSICS,2024,160(7).

Qiao, Ying,Cao, Wei,Qian, Sheng-Jie,Yao, Zhen,&Wang, Yang-Gang.(2024).Solvation enhanced long-range proton transfer in aqueous phase for glycolaldehyde hydrogenation over Ru/C catalyst.JOURNAL OF CHEMICAL PHYSICS,160(7).

Qiao, Ying,et al."Solvation enhanced long-range proton transfer in aqueous phase for glycolaldehyde hydrogenation over Ru/C catalyst".JOURNAL OF CHEMICAL PHYSICS 160.7(2024).