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Pt-Poisoning-Free Efficient CO Oxidation on Pt3Co Supported on MgO(100): An Ab Initio Study

Ahmad, Rafia and Singh, Abhishek K (2015) Pt-Poisoning-Free Efficient CO Oxidation on Pt3Co Supported on MgO(100): An Ab Initio Study. In: ACS CATALYSIS, 5 (3). pp. 1826-1832.

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Official URL: http://dx.doi.org/10.1021/cs501911r

Abstract

Late-transition-metal-doped Pt clusters are prevalent in CO oxidation catalysis, as they exhibit better catalytic activity than pure Pt, while reducing the effective cost and poisoning However, completely eliminating the critical problem of Pt poisoning still poses a big challenge. Here, we report for the first time that, among the bimetallic clusters ((Pt3M where M = Co, Ni, and Cu)/MgO(100)), the CO adsorption site inverts for Pt3Co/MgO(100) from Pt to Co, due to the complete uptake of Pt d-states by lattice oxygen. While this resolves the problem of Pt poisoning, good reaction kinetics are predicted through low barriers for Langmuir-Hinshelwood and Mars van Krevelen (MvK) mechanisms of CO oxidation for Pt3Co/MgO(100) and Li-doped MgO(100), respectively. Li doping in MgO(100) compensates for the charge imbalance caused by a spontaneous oxygen vacancy formation. Pt-3 Co/Li-doped MgO(100) stands out as an exceptional CO oxidation catalyst, giving an MvK reaction barrier as low as 0.11 eV. We thereby propose a novel design strategy of d-band center inversion for CO oxidation catalysts with no Pt poisoning and excellent reaction kinetics.

Item Type: Journal Article
Additional Information: Copy right for this article belongs to the AMER CHEMICAL SOC, 1155 16TH ST, NW, WASHINGTON, DC 20036 USA
Keywords: bimetallic clusters; CO oxidation; catalysis; Pt poisoning free; density functional theory
Department/Centre: Division of Chemical Sciences > Materials Research Centre
Depositing User: Id for Latest eprints
Date Deposited: 24 Apr 2015 05:44
Last Modified: 24 Apr 2015 05:44
URI: http://eprints.iisc.ac.in/id/eprint/51375

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