Structure matching mechanism of nRu/FeCo2O4 for highly-selective oxidation of HMF toward FDCA

Qiong Yu Wang; Yucheng Zhu; Run Jiang; Gan He; Jun Zhao; Jun Hu; Tao Liu; Honghai Liu; Siew Leng Loo; Zhong Chen; Jie Xin Wang; Zhiyan Pan; Xiaonian Li; Dapeng Cao; Zhong Ting Hu

doi:10.1002/aic.18671

Structure matching mechanism of nRu/FeCo₂O₄ for highly-selective oxidation of HMF toward FDCA

Qiong Yu Wang, Yucheng Zhu, Run Jiang, Gan He, Jun Zhao, Jun Hu, Tao Liu, Honghai Liu, Siew Leng Loo, Zhong Chen^*, Jie Xin Wang, Zhiyan Pan, Xiaonian Li, Dapeng Cao^*, Zhong Ting Hu^*

^*Corresponding author for this work

Research output: Contribution to journal › Journal article › peer-review

Abstract

The selective oxidation of 5-hydroxymethylfurfural (HMF) toward 2,5-furandicarboxylic acid (FDCA) offers a promising green pathway to obtain monomers for the synthesis of biodegradable plastics. However, developing a high-selectivity catalyst and understanding the catalytic mechanism are still great challenge. Here, we synthesize a nRu/FeCo₂O₄ catalyst with Ru nanoparticles loaded on FeCo₂O₄. The nRu/FeCo₂O₄ presents excellent HMF oxidation activity with 100% HMF conversion efficiency and 99% FDCA yield under optimized conditions. Density-functional theory calculations further reveal the structure matching mechanism of nRu/FeCo₂O₄ for high-selective oxidation of HMF toward FDCA, that is, Ru loading in FeCo₂O₄ provides a more suitable structure matching configuration for adsorption of two-side chains in HMF, which could optimize the adsorption energy and thus increase reactivity. In short, this work provides a promising structure matching strategy for designing dual-active-site relay catalyst to oxidize -CHO and C-OH groups in HMF and thus achieve highly-selective oxidation of HMF toward FDCA.

Original language	English
Article number	e18671
Journal	AICHE Journal
Volume	71
Issue number	3
Early online date	8 Dec 2024
DOIs	https://doi.org/10.1002/aic.18671
Publication status	Published - Mar 2025

User-Defined Keywords

2,5-furandicarboxylic acid
5-hydroxymethylfurfural
bio-based chemicals
microstructured spinel
oxygenation reaction

UN SDGs

This output contributes to the following UN Sustainable Development Goals (SDGs)

Access to Document

10.1002/aic.18671

Cite this

@article{2ef793b0eabb47fdb2ffe615c46195c9,

title = "Structure matching mechanism of nRu/FeCo2O4 for highly-selective oxidation of HMF toward FDCA",

abstract = "The selective oxidation of 5-hydroxymethylfurfural (HMF) toward 2,5-furandicarboxylic acid (FDCA) offers a promising green pathway to obtain monomers for the synthesis of biodegradable plastics. However, developing a high-selectivity catalyst and understanding the catalytic mechanism are still great challenge. Here, we synthesize a nRu/FeCo2O4 catalyst with Ru nanoparticles loaded on FeCo2O4. The nRu/FeCo2O4 presents excellent HMF oxidation activity with 100% HMF conversion efficiency and 99% FDCA yield under optimized conditions. Density-functional theory calculations further reveal the structure matching mechanism of nRu/FeCo2O4 for high-selective oxidation of HMF toward FDCA, that is, Ru loading in FeCo2O4 provides a more suitable structure matching configuration for adsorption of two-side chains in HMF, which could optimize the adsorption energy and thus increase reactivity. In short, this work provides a promising structure matching strategy for designing dual-active-site relay catalyst to oxidize -CHO and C-OH groups in HMF and thus achieve highly-selective oxidation of HMF toward FDCA.",

keywords = "2,5-furandicarboxylic acid, 5-hydroxymethylfurfural, bio-based chemicals, microstructured spinel, oxygenation reaction",

author = "Wang, {Qiong Yu} and Yucheng Zhu and Run Jiang and Gan He and Jun Zhao and Jun Hu and Tao Liu and Honghai Liu and Loo, {Siew Leng} and Zhong Chen and Wang, {Jie Xin} and Zhiyan Pan and Xiaonian Li and Dapeng Cao and Hu, {Zhong Ting}",

note = "Funding Information: National Key Research and Development Program of China. Grant Numbers: 2022YFB3805401, 2021YFA1501801 National Natural Science Foundation of China. Grant Number: 22278375 Publisher Copyright: {\textcopyright} 2024 American Institute of Chemical Engineers.",

year = "2025",

month = mar,

doi = "10.1002/aic.18671",

language = "English",

volume = "71",

journal = "AICHE Journal",

issn = "0001-1541",

publisher = "Wiley-Blackwell",

number = "3",

}

TY - JOUR

T1 - Structure matching mechanism of nRu/FeCo2O4 for highly-selective oxidation of HMF toward FDCA

AU - Wang, Qiong Yu

AU - Zhu, Yucheng

AU - Jiang, Run

AU - He, Gan

AU - Zhao, Jun

AU - Hu, Jun

AU - Liu, Tao

AU - Liu, Honghai

AU - Loo, Siew Leng

AU - Chen, Zhong

AU - Wang, Jie Xin

AU - Pan, Zhiyan

AU - Li, Xiaonian

AU - Cao, Dapeng

AU - Hu, Zhong Ting

N1 - Funding Information: National Key Research and Development Program of China. Grant Numbers: 2022YFB3805401, 2021YFA1501801 National Natural Science Foundation of China. Grant Number: 22278375 Publisher Copyright: © 2024 American Institute of Chemical Engineers.

PY - 2025/3

Y1 - 2025/3

N2 - The selective oxidation of 5-hydroxymethylfurfural (HMF) toward 2,5-furandicarboxylic acid (FDCA) offers a promising green pathway to obtain monomers for the synthesis of biodegradable plastics. However, developing a high-selectivity catalyst and understanding the catalytic mechanism are still great challenge. Here, we synthesize a nRu/FeCo2O4 catalyst with Ru nanoparticles loaded on FeCo2O4. The nRu/FeCo2O4 presents excellent HMF oxidation activity with 100% HMF conversion efficiency and 99% FDCA yield under optimized conditions. Density-functional theory calculations further reveal the structure matching mechanism of nRu/FeCo2O4 for high-selective oxidation of HMF toward FDCA, that is, Ru loading in FeCo2O4 provides a more suitable structure matching configuration for adsorption of two-side chains in HMF, which could optimize the adsorption energy and thus increase reactivity. In short, this work provides a promising structure matching strategy for designing dual-active-site relay catalyst to oxidize -CHO and C-OH groups in HMF and thus achieve highly-selective oxidation of HMF toward FDCA.

AB - The selective oxidation of 5-hydroxymethylfurfural (HMF) toward 2,5-furandicarboxylic acid (FDCA) offers a promising green pathway to obtain monomers for the synthesis of biodegradable plastics. However, developing a high-selectivity catalyst and understanding the catalytic mechanism are still great challenge. Here, we synthesize a nRu/FeCo2O4 catalyst with Ru nanoparticles loaded on FeCo2O4. The nRu/FeCo2O4 presents excellent HMF oxidation activity with 100% HMF conversion efficiency and 99% FDCA yield under optimized conditions. Density-functional theory calculations further reveal the structure matching mechanism of nRu/FeCo2O4 for high-selective oxidation of HMF toward FDCA, that is, Ru loading in FeCo2O4 provides a more suitable structure matching configuration for adsorption of two-side chains in HMF, which could optimize the adsorption energy and thus increase reactivity. In short, this work provides a promising structure matching strategy for designing dual-active-site relay catalyst to oxidize -CHO and C-OH groups in HMF and thus achieve highly-selective oxidation of HMF toward FDCA.

KW - 2,5-furandicarboxylic acid

KW - 5-hydroxymethylfurfural

KW - bio-based chemicals

KW - microstructured spinel

KW - oxygenation reaction

UR - http://www.scopus.com/inward/record.url?scp=85211234273&partnerID=8YFLogxK

U2 - 10.1002/aic.18671

DO - 10.1002/aic.18671

M3 - Journal article

AN - SCOPUS:85211234273

SN - 0001-1541

VL - 71

JO - AICHE Journal

JF - AICHE Journal

IS - 3

M1 - e18671

ER -