Ru-Catalyzed Steam Methane Reforming: Mechanistic Study from First Principles Calculations.

ABSTRACT: Elucidating the reaction mechanism of steam methane reforming (SMR) is imperative for the rational design of catalysts for efficient hydrogen production. In this paper, we provide mechanistic insights into SMR on Ru surface using first principles calculations based on dispersion-corrected density functional theory. Methane activation (i.e., C-H bond cleavage) was found to proceed via a thermodynamically exothermic dissociative adsorption process, resulting in (CH _y + zH)* species ("*" denotes a surface-bound state, and y + z = 4), with C* and CH* being the most stable adsorbates. The calculation of activation barriers suggests that the conversion of C* into O-containing species via C-O bond formation is kinetically slow, indicating that the surface re

SUBMITTER: Arevalo RL 

PROVIDER: S-EPMC6640994 | biostudies-literature | 2017 Apr

REPOSITORIES: biostudies-literature