A5046707229- Metal-Organic Frameworks: Synthesis and Applications
- Zeolite Catalysis and Synthesis
- Catalytic Processes in Materials Science
- Catalysis for Biomass Conversion
- Catalysis and Oxidation Reactions
- Catalysis and Hydrodesulfurization Studies
- Carbon dioxide utilization in catalysis
- Supercapacitor Materials and Fabrication
- Advancements in Battery Materials
- Polyoxometalates: Synthesis and Applications
- Advanced Battery Materials and Technologies
- Carbon Dioxide Capture Technologies
- Catalysts for Methane Reforming
- Advanced Chemical Physics Studies
- CO2 Reduction Techniques and Catalysts
- Chemical Synthesis and Reactions
- Electrochemical Analysis and Applications
- Free Radicals and Antioxidants
- Magnetism in coordination complexes
- Advanced battery technologies research
- X-ray Diffraction in Crystallography
- Photochemistry and Electron Transfer Studies
- Electrocatalysts for Energy Conversion
- Mass Spectrometry Techniques and Applications
- Advanced Battery Technologies Research
Kasetsart University
2016-2025
EarthTech International (United States)
2025
Vidyasirimedhi Institute of Science and Technology
2017-2024
Liberal Arts University
2016-2021
Nakhon Pathom Rajabhat University
2016-2021
Kamphaeng Phet Rajabhat University
2017-2021
John Wiley & Sons (United States)
2019
National Nanotechnology Center
2008-2016
Universität Innsbruck
2008-2013
PTT Public Company Limited (Thailand)
2010
The mechanisms of ethene methylation with methanol and dimethyl ether have been investigated using a 128T cluster ZSM-5 zeolite modeled by ONIOM(B3LYP/6-31G(d,p):UFF) ONIOM(M06-2X/6-311+G(2df,2p):UFF) calculations. effects the infinite zeolitic framework on model nanopocket, which consisted quantum 34 tetrahedral units 128 UFF level, were also included. Madelung potential was reproduced set point charges generated SCREEP method. energies for adsorption H-ZSM-5 from an...
Catalytic conversion of hazardous gases can solve many the environmental problems caused by them. We performed a density functional theory (DFT) study with Perdew–Burke–Ernzerhof (PBE) to investigate CO oxidation using N2O as an oxidizing agent over iron-embedded graphene (Fe-Graphene) catalyst. The molecule was first decomposed on Fe site yielding N2 and Fe–O intermediate, which active species for oxidation. activation energy decomposition step predicted be 8 kcal/mol. According population...
Conversion of greenhouse gases to more valuable chemicals is important from both the environmental and industrial points view. Herein, reaction mechanisms hydrogenation carbon dioxide (CO2) formic acid (HCOOH) over Cu-alkoxide-functionalized metal organic framework (MOF) have been investigated by means calculations with M06-L density functional. The can proceed via two different pathways, namely, concerted stepwise mechanisms. In mechanism, CO2 occurs in a single step. It requires high...
The oxidation of CO by N2O over metal-organic framework (MOF) M3(btc)2 (M = Fe, Cr, Co, Ni, Cu, and Zn) catalysts that contain coordinatively unsaturated sites has been investigated means density functional theory calculations. reaction proceeds in two steps. First, the N-O bond is broken to form a metal oxo intermediate. Second, molecule reacts with oxygen atom site, forming one C-O CO2. first step rate-determining for both Cu3(btc)2 Fe3(btc)2, where it requires highest activation energy...
The effects of the zeolite framework on mechanism n-hexane monomolecular cracking have been investigated with M06-2X/6-311+G(2df,2p)//M06-2X/6-31G(d,p) calculations. M06-2X is a recently developed hybrid-meta functional that parametrized to include London dispersion energy. 38T H-FAU and 34T H-ZSM-5 nanocluster models where T atoms are either Si or Al used represent zeolites. adsorption energies hexane predicted be −10.8 −18.2 kcal/mol for H-ZSM-5, respectively, in good agreement...
The oxygen evolution and reduction reactions (OER ORR, respectively) are important in the field of renewable clean energy, particularly for hydrogen production fuel cells. These applications have so far been limited because high price catalysts energy loss due to overpotentials. Hence, non-precious metal with efficiency toward OER/ORR desirable. In this work, we employ density functional theory (DFT) calculations study on metalloporphyrin halogenated frameworks. free energies reaction...
The development of surfaces with chiral features is a fascinating challenge for modern materials science, especially when they are used separation technologies. In this contribution, the design hierarchically structured macroporous zeolitic imidazolate framework-8 (ZIF-8) electrodes presented. They elaborated by an electrochemical deposition–dissolution technique based on electrodeposition metal through colloidal crystal template, followed controlled electrooxidation. This generates locally...
Lithium–sulfur batteries (LSBs) are of great interest as a promising energy storage device because their high theoretical capacity and density. However, they exhibit poor discharge retention during long-term cycling inherent drawbacks including the conductivity sulfur lithium sulfide, shuttle effect polysulfides (LiPSs), large volume expansion to sulfide. An effective approach that can solve these problems is use an interlayer inserted between separator cathode. Nevertheless, underlying...
The Baeyer‐Villiger and epoxidation reactions of dihydrocarvone with hydrogen peroxide over zeolite catalysts is investigated using the M06‐L density functional theory. reaction 38T quantum clusters Sn‐, Ti‐, Zr‐, Hf‐beta zeolites thought to proceed via a two‐step mechanism apparent activation energies 5.3, 18.1, ‐1.3, ‐0.9 kcal/mol energy spans 33.6, 40.1, 31.1, 34.8 kcal/mol, respectively. calculated competitive are 11.2, 16.2, 16.4, 15.0 Sn‐beta selectively afforded lactone product owing...
Abstract Ethanol, through the utilization of bioethanol as a chemical resource, has received considerable industrial attention it provides an alternative route to produce more valuable hydrocarbons. Using density functional theory approach incorporating M06‐L functional, which includes dispersion interactions, large 34T nanocluster model Fe‐ZSM‐5 zeolite in T is Si or Al atom employed examine both stepwise and concerted mechanisms transformation ethanol into ethene. For mechanism,...
Abstract The epoxidation of ethylene with N 2 O over the metal‐organic framework Fe–BTC (BTC=1,3,5‐benzentricarboxylate) is investigated by means density functional calculations. Two reaction paths for production oxide or acetaldehyde are systematically considered in order to assess efficiency selective formation oxide. starts decomposition form an active surface oxygen atom on Fe site Fe–BTC, which subsequently reacts molecule ethyleneoxy intermediate. This intermediate can then be...
We design the Janus-like interlayer with two different functional faces for suppressing shuttle of soluble lithium polysulfides (LPSs) in lithium-sulfur batteries (LSBs). At front face, conductive functionalized carbon fiber paper (f-CFP) having oxygen-containing groups i.e., -OH and -COOH on its surface was placed face to sulfur cathode serving as first barrier accommodating volume expansion during cycling process can also adsorb LPSs via bonds. back a crystalline coordination network...
The biomass-derived furfural adsorption and decarbonylation to furan over H-ZSM-5 (see picture) have been unraveled by means of density functional calculations with the M06-2X functional.
The effect of the intercalated alkaline cations multilayered manganese oxide (MnO<sub>x</sub>) towards oxygen reduction reaction (ORR) and evolution (OER) was investigated.
Carbonyl C═O bond reduction via catalytic transfer hydrogenation (CTH) is one of the essential processes for biomass conversion to valuable chemicals and fuels. Here, we investigate CTH furfural furfuryl alcohol with i-propanol on UiO-66 metal–organic frameworks using density functional theory calculations linear scaling relations. Initially, reaction over two defect sites presented Zr-UiO-66, namely, dehydrated hydrated sites, have been compared. The active site favored that since...
We present a viable mechanism for the conversion of ethanol to acetaldehyde by sustainable heterogeneous catalysis using modified zeolites. The catalytic into valuable hydrocarbon compounds is an alternative method production petrochemical feedstock. Here, we calculate reaction dehydrogenation over Zn-DeAlBEA means density functional theory and coupled cluster calculations. In mechanisms investigated, high selectivity toward instead ethylene observed, judged their activation free energies....
Metal−organic framework structures containing formaldehyde (HCHO@MOF-11) and its interactions with propylene were investigated by density-functional (B3LYP/6−31G(d,p)) ONIOM (B3LYP/6−31G(d,p):UFF) calculations. For comparison, the carbonyl-ene reaction of was also studied Cu+ alone as a catalyst. It found that metal−organic leads to an energy barrier ΔEact 24.1 kcal/mol. This compares values 34.4 kcal/mol for uncatalyzed system 6.4 if takes place alone. The using HCHO@MOF-11 in single...