TY - JOUR
T1 - Role of size, composition and substrate in controlling the reactivity of α(0001)-Al 2 O 3 supported Ag n Au m (n + m = 2 − 4) alloy clusters for CO-oxidation
T2 - A comprehensive density functional study
AU - Singh, Akansha
AU - Majumder, Chiranjib
AU - Sen, Prasenjit
N1 - Publisher Copyright:
© 2017 Elsevier B.V.
PY - 2018/3/1
Y1 - 2018/3/1
N2 - Catalytic efficiency of gas phase and alumina-supported bimetallic Ag n Au m (n + m = 2 − 4) alloy clusters is studied using density functional methods As a pre-requite, adsorption of O 2 and CO molecules, and co-adsorption of both molecules on these clusters are studied in detail. O 2 and CO are co-adsorbed on nearby sites on the gas phase tetramer clusters Ag 2 Au 2 and Ag 3 Au. 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, Ag 2 Au and AgAu 2 have O 2 and CO co-adsorbed on nearby locations. Of these two, Ag 2 Au has a lower kinetic barrier for subsequent CO 2 formation. Thus Ag 2 Au looks the most promising candidate.
AB - Catalytic efficiency of gas phase and alumina-supported bimetallic Ag n Au m (n + m = 2 − 4) alloy clusters is studied using density functional methods As a pre-requite, adsorption of O 2 and CO molecules, and co-adsorption of both molecules on these clusters are studied in detail. O 2 and CO are co-adsorbed on nearby sites on the gas phase tetramer clusters Ag 2 Au 2 and Ag 3 Au. 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, Ag 2 Au and AgAu 2 have O 2 and CO co-adsorbed on nearby locations. Of these two, Ag 2 Au has a lower kinetic barrier for subsequent CO 2 formation. Thus Ag 2 Au looks the most promising candidate.
KW - Bi-metallic clusters
KW - Catalysis
KW - Density functional theory
KW - Supported clusters
UR - http://www.scopus.com/inward/record.url?scp=85032024335&partnerID=8YFLogxK
U2 - 10.1016/j.apsusc.2017.10.070
DO - 10.1016/j.apsusc.2017.10.070
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AN - SCOPUS:85032024335
SN - 0169-4332
VL - 433
SP - 756
EP - 764
JO - Applied Surface Science
JF - Applied Surface Science
ER -