Piboon Pantu

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The isomerization mechanisms of propene oxide over H-ZSM-5 zeolite have been investigated via the utilization of 5T and 46T cluster models calculated by the B3LYP/6-31G(d,p) and the ONIOM(B3LYP/6-31G(d,p):UFF) methods, respectively. The reactions are considered to proceed through a stepwise mechanism: (1) the epoxide ring protonation, and concurrently the(More)
The structure and dynamics of water confined in model single-wall carbon- and boron-nitride nanotubes (called SWCNT and SWBNNT, respectively) of different diameters have been investigated by molecular dynamics (MD) simulations at room temperature. The simulations were performed on periodically extended nanotubes filled with an amount of water that was(More)
The chiral phospholipids 1,2-bis-(10,12-tricosadiynoyl)-sn-glycero-3-phosphocholine (DC8,9 PC) can self assemble into lipid nanotubules. This hollow cylindrical supramolecular structure shows promise in a number of biotechnological applications. The mechanism of lipid tubule formation was initiated by assembling of lipid bilayer sheets from amphiphilic(More)
Adsorption of glycine on the acid site of H-ZSM-5 has been studied at an embedded ONIOM (MP2/6-31G(d,p): UFF) level of theory. Four possible modes of adsorptions are considered. The zwitterionic adsorption is the most stable conformation with the highest adsorption energy of 47.22 kcal/mol. The glycine zwitterion is protonated and stabilized by the anionic(More)
The conversion of ethanol to ethylene, which is one of the most important feed stocks for the petrochemical industry, is of particular commercial interest. Two mechanisms, stepwise and concerted, of the ethanol dehydration to ethylene in the presence of water have been investigated by the ONIOM model (14T/120T) with B3LYP/6-31g(d,p):UFF method. In the(More)
Ethylene dimerization was investigated by using an 84T cluster of faujasite zeolite modeled by the ONIOM3(MP2/6-311++G(d,p):HF/6-31G(d):UFF) method. Concerted and stepwise mechanisms were evaluated. In the stepwise mechanism, the reaction proceeds by protonation of ethylene to form the surface ethoxide and then C--C bond formation between the ethoxide and(More)
The catalysis of peptide bond formation between two glycine molecules on H-FAU zeolite was computationally studied by the M08-HX density functional. Two reaction pathways, the concerted and the stepwise mechanism, starting from three differently adsorbed reactants, amino-bound, carboxyl-bound, and hydroxyl-bound, are studied. Adsorption energies, activation(More)
The direct conversion of methane and carbon dioxide to acetic acid is one of the most challenging research topics. Using the density functional theory (M06-L) the study reveals the catalytic activity of the Au(I)-ZSM-5 zeolite in this reaction. The Au(I)-ZSM-5 is represented by a 34T quantum cluster model. The activation of the C-H bond over the Au-ZSM-5(More)
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