Assessing the Impact of Adlayer Description Fidelity on Theoretical Predictions of Coking on Ni(111) at Steam Reforming Conditions.

ABSTRACT: Methane steam reforming is an important industrial process for hydrogen production, employing Ni as a low-cost, highly active catalyst, which, however, suffers from coking due to methane cracking. Coking is the accumulation of a stable poison over time, occurring at high temperatures; thus, to a first approximation, it can be treated as a thermodynamic problem. In this work, we developed an Ab initio kinetic Monte Carlo (KMC) model for methane cracking on Ni(111) at steam reforming conditions. The model captures C-H activation kinetics in detail, while graphene sheet formation is described at the level of thermodynamics, to obtain insights into the "terminal (poisoned) state" of graphene/coke within reasonable computational times. We used cluster expansions (CEs) of progressively higher fi

SUBMITTER: Yadavalli SS 

PROVIDER: S-EPMC10184169 | biostudies-literature | 2023 May

REPOSITORIES: biostudies-literature