Mn-Based Noble Metal-Free Electrocatalysts: Advancing OER and ORR through Innovation and Future Insights
Reaction Mechanism of Silylation of C−O Bonds in Alkyl Ethers over Supported Gold Catalysts: Experimental and Theoretical Investigations
CO2 hydrogenation to methanol via ZnO-SBA-15 supported Cu6 catalyst
Theoretical design of higher performance catalysts for ethylene polymerization based on nickel–α-diimine
DFT calculations explored the ethylene polymerization mechanism of 11 M-α-diimine catalysts, revealing the crucial role of steric interactions in modulating activity and guiding catalyst design.
DFT and SISSO studies on the CO2 cycloaddition reaction to ethylene oxide catalyzed by intraframework M(II)-BEA zeolites
The catalytic activity of divalent metal cations within zeolites is investigated using DFT and the SISSO algorithm. The activation energy of the reaction is reliably estimated through a DFT-based SISSO equation.
Paper
A computational study of the formation of surface methoxy species in H-SSZ-13 and H-SAPO-34 frameworks
The methanol-to-hydrocarbons (MTH) reaction on zeolites is vital for the production of higher-order hydrocarbons. The reaction mechanism for the initial steps in MTH has been investigated using electronic structure simulations and pathways compared.
About this collection
Professor Jumras Limtrakul is a pioneering figure in physical chemistry, computational chemistry and catalysis. His work has deeply influenced fields such as adsorption, catalysis on porous materials, the development of theoretical methods for catalysis, and the design of advanced catalytic materials. His influence spans both academic research and industrial applications, and his work continues to inspire a generation of researchers.
This special collection in PCCP celebrates his distinguished career and will highlight research in computational chemistry, catalysis, and materials science, with a focus on cutting-edge approaches to the design and application of catalysts in energy, environmental, and industrial processes. Topics of interest include, but are not limited to:
Advanced computational methods for catalysis and materials design
Experimental studies of nanomaterials in catalysis and energy applications
Machine learning techniques in predicting catalyst efficiency and accelerating materials discovery
Sustainable catalytic processes for energy conversion, and environmental remediation
Electrocatalysis and photo-catalysis for energy and green chemistry applications
Advanced materials for next-generation functional devices and catalytic systems
Guest edited by Dr Thana Maihom (Kasetsart University, Thailand) and Dr Chularat Wattanakit (VISTEC, Thailand).