Theoretical insights into poly(ethylene terephthalate) glycolysis catalyzed by acid-base pairs in Zn-supported MOF-808 metal-organic framework

被引：1

作者：

Nilwanna, Krongkwan ^{[1
]}

Sittiwong, Jarinya ^{[1
]}

Srifa, Pemikar ^{[2
]}

Boekfa, Bundet ^{[1
]}

Treesukol, Piti ^{[1
]}

Probst, Michael ^{[3
,4
]}

Maihom, Thana ^{[1
,3
]}

Limtrakul, Jumras ^{[3
]}

机构：

[1] Kasetsart Univ, Fac Liberal Arts & Sci, Dept Phys & Mat Sci, Div Chem, Nakhon Pathom 73140, Thailand

[2] Prince Songkla Univ, Fac Med, Dept Biomed Sci & Biomed Engn, Hat Yai 90110, Thailand

[3] Vidyasirimedhi Inst Sci & Technol, Sch Mol Sci & Engn, Dept Mat Sci & Engn, Rayong 21201, Thailand

[4] Univ Innsbruck, Inst Ion Phys & Appl Phys, A-6020 Innsbruck, Austria

来源：

CHEMICAL PHYSICS LETTERS | 2024年 / 836卷

关键词：

Poly(ethylene terephthalate); Glycolysis; Acid-base Pairs; Metal-organic framework; DFT; NITROUS-OXIDE; DEPOLYMERIZATION; EPOXIDATION; EFFICIENT; PLASTICS; DENSITY; WASTES; PET; MOF; FE;

D O I：

10.1016/j.cplett.2023.141034

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

We study the polyethylene terephthalate (PET) glycolysis catalyzed by Zn-supported MOF-808, employing density functional theory. A PET dimer connected with C - O linkages is modeled as a representative PET active region. Two reaction pathways are identified: concerted and stepwise. With the contribution of Zn Lewis acid and the terminal hydroxo Lewis base at the Zr node, the stepwise pathway shows lower activation barriers, making it the preferred route. We consider the influence of the MOF-808 node, which stabilizes species along the reaction coordinates, especially transition states. We compare catalytic activity of different tetravalent metal centers of MOF-808, finding Zn-Hf-MOF808 >= Zn-Zr-MOF808 > Zn-Ti-MOF808.

引用

页数：7

共 10 条

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