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
© 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 ter...
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th-cmuir.6653943832-569512018-09-05T03:54:08Z 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 Phornphimon Maitarad Jin Han Supawadee Namuangruk Liyi Shi Chirawat Chitpakdee Jittima Meeprasert Anchalee Junkaew Nawee Kungwan Dengsong Zhang Chemical Engineering Chemistry Computer Science Materials Science Mathematics Physics and Astronomy © 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. 2018-09-05T03:32:18Z 2018-09-05T03:32:18Z 2017-01-01 Journal 10290435 08927022 2-s2.0-85020513374 10.1080/08927022.2017.1332411 https://www.scopus.com/inward/record.uri?partnerID=HzOxMe3b&scp=85020513374&origin=inward http://cmuir.cmu.ac.th/jspui/handle/6653943832/56951 |
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Chemical Engineering Chemistry Computer Science Materials Science Mathematics Physics and Astronomy Phornphimon Maitarad Jin Han Supawadee Namuangruk Liyi Shi Chirawat Chitpakdee Jittima Meeprasert Anchalee Junkaew Nawee Kungwan Dengsong Zhang 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 |
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© 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. |
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Journal |
author |
Phornphimon Maitarad Jin Han Supawadee Namuangruk Liyi Shi Chirawat Chitpakdee Jittima Meeprasert Anchalee Junkaew Nawee Kungwan Dengsong Zhang |
author_facet |
Phornphimon Maitarad Jin Han Supawadee Namuangruk Liyi Shi Chirawat Chitpakdee Jittima Meeprasert Anchalee Junkaew Nawee Kungwan Dengsong Zhang |
author_sort |
Phornphimon Maitarad |
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 |
title_short |
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 |
title_full |
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 |
title_fullStr |
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 |
title_full_unstemmed |
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 |
title_sort |
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 |
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2018 |
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https://www.scopus.com/inward/record.uri?partnerID=HzOxMe3b&scp=85020513374&origin=inward http://cmuir.cmu.ac.th/jspui/handle/6653943832/56951 |
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