A Theoretical Study on the Hydrogenation of CO Over Co2Cu2 Bimetallic Catalyst Supported on MgO(200) by Means of Density Functional Theory Part 1: Adsorption and Activation Stages
2020 ◽
Vol 36
(1)
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Keyword(s):
Density functional theory (DFT) at GGA-PBE/DZP level was performed to study the adsorption processes of CO and H2 on clusters Co2Cu2 and Co2Cu2 supported on MgO (Co2Cu2/MgO) system. The electronic structures, geometries of Co2Cu2 and Co2Cu2/MgO, adsorption energies were studied and analyzed. The optimal adsorption configurations of CO and H2 on Co2Cu2 and Co2Cu2/MgO were determined. The results show that CO and H2 are chemically adsorbed on Co2Cu2 and Co2Cu2/MgO systems and the adsorption process does not involve a transition state. MgO support plays important role in the increasing of the activation ability of Co2Cu2/MgO for CO compared to the initial cluster. Keywords: Syngas, DFT, Co2Cu2, MgO, adsorption.
2009 ◽
Vol 52
(11)
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pp. 1973-1979
Keyword(s):
2013 ◽
Vol 3
(2)
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pp. 137-150
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2020 ◽
Vol 24
(05n07)
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pp. 737-749
Keyword(s):
2017 ◽
Vol 19
(25)
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pp. 16819-16830
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2007 ◽
Vol 111
(38)
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pp. 14139-14149
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Keyword(s):