Dynamical Studies for Methane and Water Dissociative Chemisorption on Efficient Bimetallic Alloy Surfaces

Roy, Sudipta (2022) Dynamical Studies for Methane and Water Dissociative Chemisorption on Efficient Bimetallic Alloy Surfaces. PhD thesis, Indian Institute of Science Education and Research Kolkata.

Text (PhD thesis of Sudipta Roy (15RS063)) 15RS063.pdf - Submitted Version Restricted to Repository staff only Download (12MB)

Abstract

Two important reactions to produce hydrogen gas industrially on a large scale are steam reforming of methane and water-gas shift reaction. The rate-determining step of these two reactions is dissociative chemisorption (DC) of CH₄ and H₂O on catalyst surfaces. For CH₄ dissociation, mainly Ni based catalysts are used as catalysts, and for H₂O dissociation, Cu-based catalysts are used. These two metals have limitations in being used as a catalyst for the dissociation processes. One part of this thesis is dedicated to addressing this issue and designing catalysts by alloying two metals, which could be a potential alternative for dissociation processes. Another important aspect of these DC processes on metal surfaces is their non-statistical nature, i.e., excitation of a certain vibrational mode yield more product compared to any other vibrational or translational mode. It is necessary to know the dynamical aspect of these reactions to address the issue of mode-specificity. After suggesting efficient bimetallic catalysts for the DC processes, the dynamical behaviors on those catalyst surfaces are also reported in the thesis. This will help to understand how alloying of two metals affect the mode-selectivity or the overall dissociative sticking probability.

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