Mn-based noble metal-free electrocatalysts: advancing the OER and the ORR through innovation and future insights
Manganese-based electrocatalysts are promising sustainable, earth-abundant materials for oxygen evolution and reduction reactions, owing to their low toxicity, rich redox chemistry, and potential in electrochemical energy systems.
Homoleptic magnesium and calcium complexes supported by constrained reduced Schiff base ligand for lactide polymerisation: DFT analysis of lactide/ligand interactions
A calcium catalyst was found to be highly active for ROP of lactide. DFT calculations revealed that hydrogen-bonding of N–H moieties with lactide and large metal size are responsible for high catalytic performance.
A multi-component density functional study on quantum effects of hydrogen nuclei on ground-state and excited-state proton transfer reactions in 7-hydroxyquinoline
Nuclear quantum effects (NQEs) of hydrogen nuclei in both ground-state and excitedstate intramolecular proton transfer reactions are investigated by multicomponent DFT calculations, which can directly incorporate the NQEs.
Nuclear quantum effects on intramolecular hydrogen bonds and backbone structures in biuret analogues
Path integral molecular dynamics simulations were employed to investigate intramolecular hydrogen bonds in biuret analogues. The results indicate that the structural fluctuations originate from the quantum effects of the heavy nuclei in the backbone.
A DFT study on the curving of 4N-divacancy defected graphene quantum dots induced by an external electric field and the effects of metal-ion doping
We conducted a study to examine the impact of an external electric field on the curvature of metal and divalent metal ion doped 4N divacancy-defected graphene quantum dots (4N-GQDs), utilizing Density Functional Theory (DFT).
Carbon Support Curvature Modulates CO2 Activation on Molybdenum Carbide Clusters
Reaction mechanism of silylation of C–O bonds in alkyl ethers over supported gold catalysts: experimental and theoretical investigations
Silylation of C–O bonds in alkyl ethers over α-Fe2O3-supported gold catalysts.
Tracking electron motion driving the Suzuki–Miyaura cross-coupling reaction
The electron motion driving the transmetalation process of the Suzuki–Miyaura cross-coupling reaction is elucidated based on the reactive orbital energy theory (ROET).
CO2 hydrogenation to methanol via ZnO-SBA-15-supported Cu6 catalysts
This study presents a mesoporous material-based catalyst for the CO2 hydrogenation to methanol reaction, utilizing copper nanoclusters (Cu6) immobilized on Zn-modified SBA-15.
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).