Repository: Freie Universit├Ąt Berlin, Math Department

A first-principles kinetic Monte Carlo study of NO+ CO oxidation at Pd(100)

Lorenzi, Juan M. and Matera, S. and Reuter, K. (2016) A first-principles kinetic Monte Carlo study of NO+ CO oxidation at Pd(100). ACS Catalysis, 6 (8). pp. 5191-5197. ISSN 2155-5435

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Oxide formation under oxygen-rich reaction conditions has independently been reported for both CO oxidation and NO oxidation with Pd single-crystal model catalysts. We present a first-principles kinetic Monte Carlo study addressing the simultaneous occurrence of both reactions at Pd(100) exposed to CO- and NO-containing feeds. Even in most oxygen-rich feeds, very small amounts of NO are found to reduce the surface oxygen coverage well below the level required to induce oxide formation. Even though NO and CO compete for the same surface sites and surface oxygen, the ongoing NO oxidation reactions furthermore lead to a partially strong enhancement of the CO oxidation activity. This highlights synergistic effects of multicomponent gas feeds on both surface composition and catalytic activity that cannot be captured, nor extrapolated from prevalent studies focusing on individual reactions.

Item Type:Article
Subjects:Mathematical and Computer Sciences > Mathematics > Applied Mathematics
Divisions:Department of Mathematics and Computer Science > Institute of Mathematics > Geophysical Fluid Dynamics Group
ID Code:2261
Deposited By: Ulrike Eickers
Deposited On:19 Jul 2018 11:32
Last Modified:19 Jul 2018 11:32

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