Multiscale modeling of gas adsorption and surface coverage in thermocatalytic systems.

ABSTRACT: Conventional methods for modeling thermocatalytic systems are typically based on the Kohn-Sham density functional theory (KS-DFT), neglecting the inhomogeneous distributions of gas molecules in the reactive environment. However, industrial reactions often take place at high temperature and pressure, where the local densities of gas molecules near the catalyst surface can reach hundreds of times their bulk values. To assess the environmental impacts on surface composition and reaction kinetics, we integrate KS-DFT calculations for predicting surface bonding energy with classical DFT to evaluate gas distribution and the grand potential of the entire reactive system. This multiscale approach accounts for both bond formation and non-bonded interactions of gas molecules with the catalyst surfac

SUBMITTER: Sun J 

PROVIDER: S-EPMC12441933 | biostudies-literature | 2025 Sep

REPOSITORIES: biostudies-literature