Computational methods in heterogeneous catalysis
The unprecedented ability of computations to probe atomic-level details of catalytic systems
holds immense promise for the fundamentals-based bottom-up design of novel …
holds immense promise for the fundamentals-based bottom-up design of novel …
Multiscale modelling of CO2 reduction to methanol over industrial Cu/ZnO/Al2O3 heterogeneous catalyst: linking ab initio surface reaction kinetics with reactor fluid …
There has been a growing trend to couple different levels of modelling, such as going from
first-principle calculations to the meso (eg kinetic Monte Carlo-KMC) and macro scale (eg …
first-principle calculations to the meso (eg kinetic Monte Carlo-KMC) and macro scale (eg …
Kinetics of non-oxidative propane dehydrogenation on Cr2O3 and the nature of catalyst deactivation from first-principles simulations
As the global demand for propene (propylene) is increasing, classic commercial production
processes are becoming unable to keep up. Non-oxidative dehydrogenation, although …
processes are becoming unable to keep up. Non-oxidative dehydrogenation, although …
Amorphous catalysis: machine learning driven high-throughput screening of superior active site for hydrogen evolution reaction
The prediction of chemisorption energy to facilitate the high-throughput screening of active
catalysts has been long pursued but remains challenging. In particular, amorphous …
catalysts has been long pursued but remains challenging. In particular, amorphous …
Finite-Temperature Structures of Supported Subnanometer Catalysts Inferred via Statistical Learning and Genetic Algorithm-Based Optimization
Single-atom catalysts (SACs) minimize noble metal utilization and can alter the activity and
selectivity of supported metal nanoparticles. However, the morphology of active centers …
selectivity of supported metal nanoparticles. However, the morphology of active centers …