DFT Study of the Water–Gas Shift Reaction and Coke Formation on Ni(111) and Ni(211) Surfaces

• DOI: 10.1021/jp302488f
• Publication Date: 2012-09-05T14:16:36Z
• Authors: Rafael C. Catapan; Amir A. M. Oliveira; Ying Chen; Dionisios G. Vlachos
• Keywords: Water-gas shift reaction

We report for the first time results of a systematic density functional theory (DFT) study water-gas shift (WGS) reaction and coke formation pathways on Ni(111) Ni(211) surfaces, consisting 21 elementary-like steps 12 surface species. Brønsted–Evans–Polanyi correlations are proposed dehydrogenation C–O bond breaking reactions flat stepped surfaces. The DFT suggest that is slightly more active WGS reaction, which occurs mainly via carboxyl pathway with CO* + OH* ⇌ COOH*+* as rate determining step. On surface, beyond pathway, energetics indicates parallel route formate formyl intermediates favored. has much lower activity breaking, thus, surfaces less susceptible to deactivation by coke.