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Interactions of plasma species on nickel catalysts: A reactive molecular dynamics study on the influence of temperature and surface structure

Paper ID Volume ID Publish Year Pages File Format Full-Text
45033 46395 2014 8 PDF Available
Title
Interactions of plasma species on nickel catalysts: A reactive molecular dynamics study on the influence of temperature and surface structure
Abstract

•Influence of temperature and surface structure on the reactivity was studied.•Substantial H2 formation is obtained at 1400 K and above.•Limited influence of nickel surface structure on H2 formation.•Temperature range of 400–800 K optimal for reactions with adsorbed H-atoms.

Methane reforming by plasma catalysis is a complex process that is far from understood. It requires a multidisciplinary approach which ideally takes into account all effects from the plasma on the catalyst, and vice versa. In this contribution, we focus on the interactions of CHx (x = {1,2,3}) radicals that are created in the plasma with several nickel catalyst surfaces. To this end, we perform reactive molecular dynamics simulations, based on the ReaxFF potential, in a wide temperature range of 400–1600 K. First, we focus on the H2 formation as a function of temperature and surface structure. We observe that substantial H2 formation is obtained at 1400 K and above, while the role of the surface structure seems limited. Indeed, in the initial stage, the type of nickel surface influences the C–H bond breaking efficiency of adsorbed radicals; however, the continuous carbon diffusion into the surface gradually diminishes the surface crystallinity and therefore reduces the effect of surface structure on the H2 formation probability. Furthermore, we have also investigated to what extent the species adsorbed on the catalyst surface can participate in surface reactions more in general, for the various surface structures and as a function of temperature. These results are part of the ongoing research on the methane reforming by plasma catalysis, a highly interesting yet complex alternative to conventional reforming processes.

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Keywords
Molecular dynamics simulation; ReaxFF; Hydrocarbons; Nickel catalyst; Plasma catalysis
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Interactions of plasma species on nickel catalysts: A reactive molecular dynamics study on the influence of temperature and surface structure
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Publisher
Database: Elsevier - ScienceDirect
Journal: Applied Catalysis B: Environmental - Volumes 154–155, July–August 2014, Pages 1–8
Authors
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Subjects
Physical Sciences and Engineering Chemical Engineering Catalysis
Get Full-Text Now
Don't Miss Today's Special Offer
Price was $35.95
You save - $31
Price after discount Only $4.95
100% Money Back Guarantee
Full-text PDF Download
Online Support
Any Questions? feel free to contact us