Contrasting the Role of Ni/Al2 O3 Interfaces in Water-Gas Shift and Dry Reforming of Methane

Journal of the American Chemical Society
Lucas FoppaAleix Comas-Vives

Abstract

Transition metal nanoparticles (NPs) are typically supported on oxides to ensure their stability, which may result in modification of the original NP catalyst reactivity. In a number of cases, this is related to the formation of NP/support interface sites that play a role in catalysis. The metal/support interface effect verified experimentally is commonly ascribed to stronger reactants adsorption or their facile activation on such sites compared to bare NPs, as indicated by DFT-derived potential energy surfaces (PESs). However, the relevance of specific reaction elementary steps to the overall reaction rate depends on the preferred reaction pathways at reaction conditions, which usually cannot be inferred based solely on PES. Hereby, we use a multiscale (DFT/microkinetic) modeling approach and experiments to investigate the reactivity of the Ni/Al2O3 interface toward water-gas shift (WGS) and dry reforming of methane (DRM), two key industrial reactions with common elementary steps and intermediates, but held at significantly different temperatures: 300 vs 650 °C, respectively. Our model shows that despite the more energetically favorable reaction pathways provided by the Ni/Al2O3 interface, such sites may or may not impact the ...Continue Reading

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Citations

Sep 5, 2018·Angewandte Chemie·Norbert KöpfleBernhard Klötzer
Feb 15, 2020·Physical Chemistry Chemical Physics : PCCP·Meiling HouJiaxing Chen
Aug 22, 2020·Physical Chemistry Chemical Physics : PCCP·Zunrong ShengTomohiro Nozaki
Nov 5, 2019·The Journal of Chemical Physics·Minttu M KauppinenKaroliina Honkala
Nov 16, 2019·Nature Communications·Mohcin AkriTao Zhang
Nov 17, 2019·The Journal of Chemical Physics·Peter S Rice, P Hu
Jul 11, 2020·Journal of Molecular Modeling·Rong WangYi Gao
Feb 18, 2021·Chemical Society Reviews·Yalan WangDe Chen
Jun 9, 2021·Dalton Transactions : an International Journal of Inorganic Chemistry·A A RybakovA V Larin
Jul 19, 2018·Journal of the American Chemical Society·Ming XuMin Wei
Nov 19, 2021·Physical Chemistry Chemical Physics : PCCP·Hui YangHaijun Jiao

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