The atomic-scale interactions of H atoms with hydrogenated amorphous carbon a-C:H films were identified using molecular dynamics MD simulations and experiments based on surface characterization tools. Realistic a-C:H films developed using MD simulations were impinged with H atoms with a kinetic energy corresponding to a temperature of 700 K. The specific chemical reactions of the H atoms with t...

The sluggish oxygen reduction reaction (ORR) is a major impediment to the economic use of hydrogen fuel cells in transportation. In this work, we report the full ORR reaction mechanism for Pt(111) based on Quantum Mechanics (QM) based Reactive metadynamics (RμD) simulations including explicit water to obtain free energy reaction barriers at 298 K. The lowest energy pathway for 4 e- water format...

The chemical looping reforming (CLR) process, which utilizes a transition metal oxide based redox catalyst to partially oxidize methane to syngas, represents a potentially efficient approach for methane valorization. The CLR process inherently avoids costly cryogenic air separation by replacing gaseous oxygen with regenerable ionic oxygen (O(2-)) from the catalyst lattice. Our recent studies sh...

Ž . Monte Carlo simulations of Eley]Rideal ER mechanisms with fixed and varying Ž . sticking probabilities, p, as well as a three-step catalytic reaction TCR over fractal surfaces were performed to examine the morphological effect on the above-mentioned reactions. The effect of decay and enhancing profiles on the reaction probability Ž . distribution RPD for the ER reaction as well as effects o...

MXenes have attracted considerable attention owing to their versatile and excellent physicochemical properties. Especially, they potential applications as robust support for single atom catalysts. Here, quantum chemical studies with density functional theory are carried out systematically investigate the geometries, stability, electronic properties of oxygen functionalized Ti2C (Ti2CO2) support...

Volatile organic compounds (VOCs) in cooking oil fumes need to be efficiently removed due the significant damage they cause environment and human health. This review discusses emission characteristics, which are influenced by different temperatures, oils, cuisines. Then, various fume purification methods mainly classified into physical capture, chemical decomposition, combination methods. VOCs ...

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