Abstract
The structure sensitivity of Pd catalysed acetylene hydrogenation is quantitatively examined using a coverage-dependent microkinetic model. Pd(211) was found to be more active than Pd(111), but present a poorer selectivity toward ethylene.
Highlights
Catalytic hydrogenation is one of the most common reactions in chemical production
The acetylene hydrogenation reactions on Pd(211) was first studied using a traditional coverage-independent model in order to take a glimpse of the reaction kinetics and to provide clues for the selection of major adsorbates, referred to as environmental species of coverage-dependent studies
The favorable adsorption geometry of C2H2 is on the B5 site under the step edge, and C2H4 is found to adsorb on the step edge with a di-σ configuration, which is consistent with previously reported results.[5,60]
Summary
Catalytic hydrogenation is one of the most common reactions in chemical production. It is estimated that 25% of chemical processes involve at least one step of hydrogenation reactions, contributing about 8% of the world GDP, and making it one of the most important areas of catalytic research.[1,2,3] One of the greatest challenges in hydrogenation reactions is the product selectivity, and the understanding, development, and design of efficient and selective hydrogenation catalysts are of paramount importance.[4,5] Ethylene, as a fundamental chemical for industrial usage, is commonly produced by acetylene selective hydrogenation, which requires removing traces of acetylene from ethylene and avoiding over-hydrogenation leading to the loss of ethylene.[6,7,8] Generally speaking, acetylene hydrogenation is a tandem reaction in which there are two competing parallel reaction paths: sequential hydrogenation of acetylene to produce ethylene and further hydrogenation to ethane.
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