On the Effects of Doping on the Catalytic Performance of (La,Sr)CoO3. A DFT Study of CO Oxidation
by
Antonella Glisenti 1,2 and Andrea Vittadini 1,2,*
Antonella Glisenti 1,2 and Andrea Vittadini 1,2,*
1
Dipartimento di Scienze Chimiche, Università di Padova, via Marzolo 1, I-35131 Padova PD, Italy
2
CNR-ICMATE, via Marzolo 1, I-35131 Padova PD, Italy
*
Author to whom correspondence should be addressed.
Catalysts 2019, 9(4), 312; https://doi.org/10.3390/catal9040312
Received: 26 February 2019 / Revised: 19 March 2019 / Accepted: 25 March 2019 / Published: 30 March 2019
(This article belongs to the Special Issue Catalysis by Metals on Perovskite-Type Oxides)
The effects of modifying the composition of LaCoO3 on the catalytic activity are predicted by density functional calculations. Partially replacing La by Sr ions has benefical effects, causing a lowering of the formation energy of O vacancies. In contrast to that, doping at the Co site is less effective, as only 3d impurities heavier than Co are able to stabilize vacancies at high concentrations. The comparison of the energy profiles for CO oxidation of undoped and of Ni-, Cu-m and Zn-doped (La,Sr)CoO3(100) surface shows that Cu is most effective. However, the effects are less spectacular than in the SrTiO3 case, due to the different energetics for the formation of oxygen vacancies in the two hosts.
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Keywords:
heterogeneous catalysis; surface science; materials science; perovskites; CO oxidation; DFT calculations; transition metal doping
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MDPI and ACS Style
Glisenti, A.; Vittadini, A. On the Effects of Doping on the Catalytic Performance of (La,Sr)CoO3. A DFT Study of CO Oxidation. Catalysts 2019, 9, 312.
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