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Mechanism of Glucose-Fructose Isomerization over Aluminum Based Catalysts in Methanol Media
Ju, Zhaoyang1,2; Zhang, Yuxuan1; Zhao, Tingting1; Xiao, Weihua1; Yao, Xiaoqian2
2019-09-03
Source PublicationACS SUSTAINABLE CHEMISTRY & ENGINEERING
ISSN2168-0485
Volume7Issue:17Pages:14962-14972
AbstractThe catalytic isomerization of glucose to fructose has been deemed a vital step in biorefinery, while the isomerization mechanism in alcoholic media still remains ambiguous. Hereby, density functional theory (DFT) calculations were carried out to investigate the isomerization mechanism of glucose over aluminum-based catalysts in methanol media. Al3+ was apt to coordinate with methanol and cyclic beta-D-glucose (CDG) to form various complexes. It was found that [Al-(CH3O)(2)(CH3OH)(2)](+) was the most stable one in +1 charge complexes based on the DFT calculations and ESI-MS experiments. Furthermore, the four-coordination complex [(eta(2)(O4,O6)-CDH)Al(CH3O)(2)](+) was predicted to be the most preferable. Ionic species formed between Al3+ and the solvent can further assemble with glucose to catalyze the isomerization. The isomerization proceeds mainly by three steps, including ring opening, hydride shift, and ring-closing with the migration of H from the C2-H to the O1-H bond (hydride shift) as the rate-determining step. The coordination of Al3+ with methanol showed a significant catalytic effect by shortening the proton transfer distance, which resulted in a markedly reduced overall reaction barrier for isomerization. The calculations provided a better insight into the glucose transformation in the methanol media with Al-based catalysts.
KeywordGlucose Fructose Aluminum-based catalysts DFT Isomerization
DOI10.1021/acssuschemeng.9b03241
Language英语
WOS KeywordMETHYL LEVULINATE ; BRONSTED ACID ; AB-INITIO ; CONVERSION ; LEWIS ; BIOMASS ; BOND ; COOPERATIVITY ; INSIGHTS ; ALCOHOL
Funding ProjectNational Key R&D Program of China[2016YFE0112800] ; National Natural Science Foundation of China[31671572] ; National Natural Science Foundation of China[21776281] ; National Science Foundation of Beijing, China[2182073]
WOS Research AreaChemistry ; Science & Technology - Other Topics ; Engineering
WOS SubjectChemistry, Multidisciplinary ; Green & Sustainable Science & Technology ; Engineering, Chemical
Funding OrganizationNational Key R&D Program of China ; National Natural Science Foundation of China ; National Science Foundation of Beijing, China
WOS IDWOS:000484071600071
PublisherAMER CHEMICAL SOC
Citation statistics
Document Type期刊论文
Identifierhttp://ir.ipe.ac.cn/handle/122111/30924
Collection中国科学院过程工程研究所
Corresponding AuthorXiao, Weihua; Yao, Xiaoqian
Affiliation1.China Agr Univ, Coll Engn, Engn Lab Agrobiomass & Bioproc, 17 Qinghua Donglu, Beijing 100083, Peoples R China
2.Chinese Acad Sci, CAS Key Lab Green Proc & Engn, Beijing Key Lab Ion Liquids Clean Proc, State Key Lab Multiphase Complex Syst,Inst Proc E, 1 North Second St, Beijing 100190, Peoples R China
Recommended Citation
GB/T 7714
Ju, Zhaoyang,Zhang, Yuxuan,Zhao, Tingting,et al. Mechanism of Glucose-Fructose Isomerization over Aluminum Based Catalysts in Methanol Media[J]. ACS SUSTAINABLE CHEMISTRY & ENGINEERING,2019,7(17):14962-14972.
APA Ju, Zhaoyang,Zhang, Yuxuan,Zhao, Tingting,Xiao, Weihua,&Yao, Xiaoqian.(2019).Mechanism of Glucose-Fructose Isomerization over Aluminum Based Catalysts in Methanol Media.ACS SUSTAINABLE CHEMISTRY & ENGINEERING,7(17),14962-14972.
MLA Ju, Zhaoyang,et al."Mechanism of Glucose-Fructose Isomerization over Aluminum Based Catalysts in Methanol Media".ACS SUSTAINABLE CHEMISTRY & ENGINEERING 7.17(2019):14962-14972.
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