The hydrogen evolution reaction (HER) plays an important role in electrocatalytic water
splitting. Despite the progress on the development of HER catalysts, the dynamic evolution …

Modern heterogeneous catalysis has benefitted immensely from computational predictions
of catalyst structure and its evolution under reaction conditions, first-principles mechanistic …

In this work, a nonlinear model predictive control (NMPC) scheme is presented for chemical-
looping combustion (CLC) in a large-scale packed bed reactor. For NMPC, the plant is …

The issue of opacity within data-driven artificial intelligence (AI) algorithms has become an
impediment to these algorithms' extensive utilization, especially within sensitive domains …

Pt-Pd bimetallic catalyst exhibits excellent activity and promising stability in CH 4 oxidation.
In this study, the monometallic Pt 13, bimetallic Pt 12-Pd and Pd@ Pt 12 clusters were built …

The high amount of CO 2 has been released to the atmosphere and causes severe
environmental issues related to global warming and climate change. Carbon capture and …

Ni-based oxygen carriers (OCs) are considered promising materials in the chemical looping
combustion (CLC) process. However, the reactivity of Ni-based OCs still offers the potential …

Despite being widely known and investigated as a computer science discipline, artificial
intelligence (AI) has attracted incomparable interest from researchers in diversified areas [1] …

This study reports the development of a semi-empirical force balance-based moving front
kinetic Monte Carlo (FB-MFkMC) model to describe droplet spreading on a smooth surface …

Gas-phase hydrogen combustion is ubiquitous in industrial processes, and the associated
surface kinetics on heat-resistant alloys plays a crucial role in designing efficient low-carbon …