Electron Hopping Process in SWCNT-Mediated Redox Reaction: An Evidence Observed by DFT Theory

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The electron hopping in SWCNT-mediated redox reaction of anthraquinonnyl (AQH2-) and 4-arylhydroxyl amine (4AHA-) groups is systematically studied by DFT for the first time. The spin-unrestricted DFT calculations were performed with generalized gradient approximation (GGA) [...]

The Theoretical Investigation of Oxidative Dehydrogenation of Ethane to Ethene over Fe-ZSM-5: a QM/MM Study

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The complete detailed reaction mechanism for the oxidative dehydrogenation of ethane over Fe-ZSM-5 zeolite has been systematically investigated by means of the ONIOM(MP2/6-31G(d,p):UFF)//ONIOM(B3LYP/6-31G(d,p):UFF) scheme. Two types of reaction mechanisms for the oxidative dehydrogenation of ethane [...]

A Mechanistic Investigation on 1,5- to 2,6-Dimethylnaphthalene Isomerization Catalyzed by Acidic Beta Zeolite: An ONIOM Study with a Newly Developed Density Functional Theory

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2,6-Dimethylnaphthalene (DMN) is the key intermediate in the synthesis of poly (ethylene naphthalate) (PEN), a high-performance polymeric material. The processes to produce 2,6-DMN have been the focus of numerous experimental investigations, yet there is no [...]

The Quantum Confinement Effect on the Adsorption and Reaction of Aliphatic and Aromatic Hydrocarbons on ‘Nano Reactor’ ZSM-5 Zeolite: A Newly Developed Density Functional Theory (DFT) Investigation

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The quantum confinement effect on the adsorption and reaction mechanism of aliphatic and aromatic hydrocarbons on H-ZSM-5 zeolite was studied for the first time with a newly developed functional, M06L. With this well calibrated method, [...]