Bobuatong K. – TechConnect Briefs

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

Bobuatong K., Sirijaraensre J., Khongpracha P., Pantu P., Limtrakul J., Laboratory for Computational and Applied Chemistry, Physical Chemistry Division, TH

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

Kumsapaya C., Bobuatong K., Choomwattana S., Khongpracha P., Tantirungrotechai Y., Limtrakul J., Kasetsart University, TH

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 [...]