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Journal of Materials Science
Published in: Journal of Materials Science 40/2022

21-10-2022 | Computation & theory

Preparation of fast pyrolysis carbon for NH3-SCR at low temperature: a study of experiments and DFT calculations

Authors: Juan Zhang, Guobo Li, Peng Wu, Yaping Zhang, Bingyu Li, Hongqiang Yang, Kai Shen, Sheng Wang, Feng Gong

Published in: Journal of Materials Science | Issue 40/2022

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Abstract

A series of residual carbon derived from the rapid pyrolysis of biomass was prepared and applied in the selective catalytic reduction (SCR) of NO with NH3. Various characterization techniques and Density Function Theory (DFT) calculations were conducted to determine the catalyst structure and reaction mechanism. Mn-loaded residual carbon from corn straw pyrolyzed at 400 °C (MnCorn4PC) exhibited the best NOx conversion of 87% at 250 °C and maintained conversion of 50% in the temperature range of 100–200 °C. The characterization results revealed that MnCorn4PC catalyst displayed higher specific surface area and more uniform dispersion of active components. It was speculated that better low-temperature redox properties, stronger surface acidity, and richer C = O species contributed to the low-temperature SCR activity of the MnCorn4PC catalyst. DFT calculation results showed that the molecules (NH3, NO, and O2) formed a new chemical bond with the Mn site, and the highest adsorption energy of NH3 was − 236.9 kJ/mol with the bond length of 2.09 Å. The calculation and in situ DRIFTS experiments indicated that the Langmuir–Hinshelwood (L–H) and Eley–Rideal (E–R) mechanisms simultaneously occurred on the MnCorn4PC catalyst surface, in which the adsorbed NH3 on the Brønsted acid and Lewis acid sites reacted with NO and regenerated hydroxide as Brønsted acid for the next cycle promoting the SCR reaction process.
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Appendix
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Metadata
Title
Preparation of fast pyrolysis carbon for NH3-SCR at low temperature: a study of experiments and DFT calculations
Authors
Juan Zhang
Guobo Li
Peng Wu
Yaping Zhang
Bingyu Li
Hongqiang Yang
Kai Shen
Sheng Wang
Feng Gong
Publication date
21-10-2022
Publisher
Springer US
Published in
Journal of Materials Science / Issue 40/2022
Print ISSN: 0022-2461
Electronic ISSN: 1573-4803
DOI
https://doi.org/10.1007/s10853-022-07806-4

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