Cargando…

DFT studies of the CH(4)-SCR of NO on Fe-doped ZnAl(2)O(4)(100) surface under oxygen conditions

The catalytic reduction performance of NO on the surface of Fe-doped ZnAl(2)O(4) (100) was calculated based on DFT. The adsorption of NO and other molecules, the change of reaction energy of CH(4) and C(2)H(4) as reducing agents, and the activation energy barrier of CH(4) were studied. It was found...

Descripción completa

Detalles Bibliográficos
Autores principales: Ren, Xiang, Tan, Honglin, Jie, Qian, Liu, Jianqi
Formato: Online Artículo Texto
Lenguaje:English
Publicado: The Royal Society of Chemistry 2021
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8693394/
https://www.ncbi.nlm.nih.gov/pubmed/35423704
http://dx.doi.org/10.1039/d0ra10017j
_version_ 1784619133130768384
author Ren, Xiang
Tan, Honglin
Jie, Qian
Liu, Jianqi
author_facet Ren, Xiang
Tan, Honglin
Jie, Qian
Liu, Jianqi
author_sort Ren, Xiang
collection PubMed
description The catalytic reduction performance of NO on the surface of Fe-doped ZnAl(2)O(4) (100) was calculated based on DFT. The adsorption of NO and other molecules, the change of reaction energy of CH(4) and C(2)H(4) as reducing agents, and the activation energy barrier of CH(4) were studied. It was found that the best adsorption energy of NO is −2.166 eV. Compared with Al and Zn sites, doped Fe atoms are better adsorption catalytic sites. At temperatures of 300 K and 600 K, the molecules will move in the direction of the Fe atoms. O(2) adsorption will repel NO, reduce its adsorption energy, and cause NO to lose electrons and be oxidized. The reaction enthalpy with CH(4) as the reducing agent is −7.02 eV, and with C(2)H(4) is −3.45 eV. Transition state calculations show that O reduces the dissociation barrier of CH(4) by about 2 eV. The smaller adsorption energy and negative reaction enthalpy of the product indicate that the iron-doped ZnAl(2)O(4) has a good catalytic NO potential. This also provides a basis for future research on the catalytic mechanism of different hydrocarbons.
format Online
Article
Text
id pubmed-8693394
institution National Center for Biotechnology Information
language English
publishDate 2021
publisher The Royal Society of Chemistry
record_format MEDLINE/PubMed
spelling pubmed-86933942022-04-13 DFT studies of the CH(4)-SCR of NO on Fe-doped ZnAl(2)O(4)(100) surface under oxygen conditions Ren, Xiang Tan, Honglin Jie, Qian Liu, Jianqi RSC Adv Chemistry The catalytic reduction performance of NO on the surface of Fe-doped ZnAl(2)O(4) (100) was calculated based on DFT. The adsorption of NO and other molecules, the change of reaction energy of CH(4) and C(2)H(4) as reducing agents, and the activation energy barrier of CH(4) were studied. It was found that the best adsorption energy of NO is −2.166 eV. Compared with Al and Zn sites, doped Fe atoms are better adsorption catalytic sites. At temperatures of 300 K and 600 K, the molecules will move in the direction of the Fe atoms. O(2) adsorption will repel NO, reduce its adsorption energy, and cause NO to lose electrons and be oxidized. The reaction enthalpy with CH(4) as the reducing agent is −7.02 eV, and with C(2)H(4) is −3.45 eV. Transition state calculations show that O reduces the dissociation barrier of CH(4) by about 2 eV. The smaller adsorption energy and negative reaction enthalpy of the product indicate that the iron-doped ZnAl(2)O(4) has a good catalytic NO potential. This also provides a basis for future research on the catalytic mechanism of different hydrocarbons. The Royal Society of Chemistry 2021-01-04 /pmc/articles/PMC8693394/ /pubmed/35423704 http://dx.doi.org/10.1039/d0ra10017j Text en This journal is © The Royal Society of Chemistry https://creativecommons.org/licenses/by-nc/3.0/
spellingShingle Chemistry
Ren, Xiang
Tan, Honglin
Jie, Qian
Liu, Jianqi
DFT studies of the CH(4)-SCR of NO on Fe-doped ZnAl(2)O(4)(100) surface under oxygen conditions
title DFT studies of the CH(4)-SCR of NO on Fe-doped ZnAl(2)O(4)(100) surface under oxygen conditions
title_full DFT studies of the CH(4)-SCR of NO on Fe-doped ZnAl(2)O(4)(100) surface under oxygen conditions
title_fullStr DFT studies of the CH(4)-SCR of NO on Fe-doped ZnAl(2)O(4)(100) surface under oxygen conditions
title_full_unstemmed DFT studies of the CH(4)-SCR of NO on Fe-doped ZnAl(2)O(4)(100) surface under oxygen conditions
title_short DFT studies of the CH(4)-SCR of NO on Fe-doped ZnAl(2)O(4)(100) surface under oxygen conditions
title_sort dft studies of the ch(4)-scr of no on fe-doped znal(2)o(4)(100) surface under oxygen conditions
topic Chemistry
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8693394/
https://www.ncbi.nlm.nih.gov/pubmed/35423704
http://dx.doi.org/10.1039/d0ra10017j
work_keys_str_mv AT renxiang dftstudiesofthech4scrofnoonfedopedznal2o4100surfaceunderoxygenconditions
AT tanhonglin dftstudiesofthech4scrofnoonfedopedznal2o4100surfaceunderoxygenconditions
AT jieqian dftstudiesofthech4scrofnoonfedopedznal2o4100surfaceunderoxygenconditions
AT liujianqi dftstudiesofthech4scrofnoonfedopedznal2o4100surfaceunderoxygenconditions