BARC/PUB/2018/0091

 
 

Role of size, composition and substrate in controlling the reactivity of α(0001)-Al2O3 supported AgnAum (n + m = 2 – 4) alloy clusters for CO-oxidation: A comprehensive density functional study

 
     
 
Author(s)

Singh, A.; Majumder, C.; Sen, P.
(ChD)

Source

Applied Surface Science, 2018. Vol. 433: pp. 756-764

ABSTRACT

Catalytic efficiency of gas phase and alumina-supported bimetallic AgnAum (n + m = 2 − 4) alloy clusters is studied using density functional methods As a pre-requite, adsorption of O2 and CO molecules, and coadsorption of both molecules on these clusters are studied in detail. O2 and CO are co-adsorbed on nearby sites on the gas phase tetramer clusters Ag2Au2 and Ag3Au. But their catalytic efficiency is hindered by large barriers (1.55 eV and 1.44 eV, respectively) to the breaking of O—O bond. Among the deposited clusters, Ag2Au and AgAu2 have O2 and CO co-adsorbed on nearby locations. Of these two, Ag2Au has a lower kinetic barrier for subsequent CO2 formation. Thus Ag2Au looks the most promising candidate.

 
 
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