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Title: Theoretical guidance and experimental confirmation on catalytic tendency of M-CeO<inf>2</inf>(M = Zr, Mn, Ru Or Cu) for NH<inf>3</inf>-SCR of NO
Authors: Phornphimon Maitarad
Jin Han
Supawadee Namuangruk
Liyi Shi
Chirawat Chitpakdee
Jittima Meeprasert
Anchalee Junkaew
Nawee Kungwan
Dengsong Zhang
Keywords: Chemical Engineering
Computer Science
Materials Science
Physics and Astronomy
Issue Date: 1-Jan-2017
Abstract: © 2017 Informa UK Limited, trading as Taylor & Francis Group. Herein, we demonstrate that the degrees of catalytic performance of M-CeO2-based catalysts (M=Mn, Cu, Ru or Zr) for an ammonia selective catalytic reduction (NH3-SCR) of nitric-oxide (NO) can be estimated using three theoretical terms; (i) an oxygen vacancy formation energy of a catalyst, (ii) an adsorption energy of NO and (iii) an adsorption energy of NH3. Those terms predict the trend of the catalytic performance as the order; Mn-CeO2> Cu-CeO2> Ru-CeO2> Zr-CeO2> CeO2. To verify the theoretical prediction, the catalysts were synthesized and tested their performances on the NH3-SCR of NO reaction. The normalized NO conversion rates at low temperatures (100-200°C) were measured for Mn-CeO2, Cu-CeO2, Ru-CeO2, Zr-CeO2and CeO2as 2.61-7.46, 1.30-6.82, 0.73-3.02, 0.81-3.31 and 1.55-2.33mol s−1m−2, respectively. In addition, a concept of a structure-activity relationship analysis shows a strong relationship between theoretical and experimental results. Consequently, an application of predicting the catalytic performance of catalysts from theoretical calculations prior the catalyst synthesis is useful in catalyst design and screening that can reduce time and cost.
ISSN: 10290435
Appears in Collections:CMUL: Journal Articles

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