First-Principles-Based Kinetic Monte Carlo Simulations of Methane Steam Reforming on Stepped Ni Surfaces

Methane Steam Reforming (MSR) is a critical process for hydrogen production in the chemical industry. Nickel-based catalysts are usually preferred for MSR due to their high activity and low cost. Several studies have shown that step edges and defects on Ni surfaces have a strong influence on the MSR kinetics. However, a detailed mechanistic-level understanding of the MSR reaction on stepped Ni surfaces has remained elusive. In this work, we have developed a DFT-parameterized Kinetic Monte Carlo