Effect of Fe/N-doped carbon nanotube (CNT) wall thickness on CO<sub>2</sub> conversion: A DFT study
<p dir="ltr">Many researches on CO<sub>2</sub> adsorption using carbon nanotubes (CNTs) have been actively studied, but experimental and theoretical studies on CO<sub>2</sub> conversion are still in demand. In particular, the effect of CNT wall thickness on CO...
محفوظ في:
| المؤلف الرئيسي: | |
|---|---|
| مؤلفون آخرون: | , , |
| منشور في: |
2020
|
| الموضوعات: | |
| الوسوم: |
إضافة وسم
لا توجد وسوم, كن أول من يضع وسما على هذه التسجيلة!
|
| _version_ | 1864513558932357120 |
|---|---|
| author | Sun Hee Yoon (7179263) |
| author2 | Hyunwoong Park (1521754) Nimir O. Elbashir (1850563) Dong Suk Han (1748989) |
| author2_role | author author author |
| author_facet | Sun Hee Yoon (7179263) Hyunwoong Park (1521754) Nimir O. Elbashir (1850563) Dong Suk Han (1748989) |
| author_role | author |
| dc.creator.none.fl_str_mv | Sun Hee Yoon (7179263) Hyunwoong Park (1521754) Nimir O. Elbashir (1850563) Dong Suk Han (1748989) |
| dc.date.none.fl_str_mv | 2020-12-01T00:00:00Z |
| dc.identifier.none.fl_str_mv | 10.1016/j.susmat.2020.e00224 |
| dc.relation.none.fl_str_mv | https://figshare.com/articles/journal_contribution/Effect_of_Fe_N-doped_carbon_nanotube_CNT_wall_thickness_on_CO_sub_2_sub_conversion_A_DFT_study/24242596 |
| dc.rights.none.fl_str_mv | CC BY 4.0 info:eu-repo/semantics/openAccess |
| dc.subject.none.fl_str_mv | Engineering Chemical engineering Materials engineering Carbon nanotube CO2 conversion Density functional theory Wall thickness Formate |
| dc.title.none.fl_str_mv | Effect of Fe/N-doped carbon nanotube (CNT) wall thickness on CO<sub>2</sub> conversion: A DFT study |
| dc.type.none.fl_str_mv | Text Journal contribution info:eu-repo/semantics/publishedVersion text contribution to journal |
| description | <p dir="ltr">Many researches on CO<sub>2</sub> adsorption using carbon nanotubes (CNTs) have been actively studied, but experimental and theoretical studies on CO<sub>2</sub> conversion are still in demand. In particular, the effect of CNT wall thickness on CO<sub>2</sub> conversion is not yet established clearly. This study employed two different-walled CNT catalysts doped with iron and nitrogen, single-walled CNT (Fe-N-SWCNT) and double-walled CNT (Fe-N-DWCNT). The structural and electrical properties of these CNTs and their influences on CO<sub>2</sub> conversion were characterized and compared using density functional theory (DFT) calculations. As a result, Fe-N-DWCNT was shown to improve catalyst stability with higher formation energy and adsorption energy for CO<sub>2</sub> adsorption than Fe-N-SWCNT. Also, the CO<sub>2</sub> molecules were found to be highly delocalized and strongly hybridized with Fe-N-DWCNT, leading to more active charge transfer in the catalyst. These findings demonstrate the potential of selective CO<sub>2</sub> conversion, as wall thickness differences can lead to different electrical properties of CNTs by showing that the larger the thicknesses, the lower the energy barrier required for CO<sub>2</sub> conversion. Specifically, Fe-N-DWCNT is easier to convert CO<sub>2</sub> to HCOOH than Fe-N-SWCNT at lower overpotential (0.15 V) obtained with limiting potentials and free energies calculated by understanding the possible reaction pathways in the proton-electron transfer process. Therefore, these results support the hypothesis that the wall thickness of CNT influences CO<sub>2</sub> conversion by showing that the double-walled heterogeneous CNT (Fe-N-DWCNT) is a potential catalyst to selectively produce HCOOH from CO<sub>2</sub> conversion.</p><h2>Other Information</h2><p dir="ltr">Published in: Sustainable Materials and Technologies<br>License: <a href="http://creativecommons.org/licenses/by/4.0/" target="_blank">http://creativecommons.org/licenses/by/4.0/</a><br>See article on publisher's website: <a href="https://dx.doi.org/10.1016/j.susmat.2020.e00224" target="_blank">https://dx.doi.org/10.1016/j.susmat.2020.e00224</a></p> |
| eu_rights_str_mv | openAccess |
| id | Manara2_0b7ccef4085548a71e449f8b99cebed4 |
| identifier_str_mv | 10.1016/j.susmat.2020.e00224 |
| network_acronym_str | Manara2 |
| network_name_str | Manara2 |
| oai_identifier_str | oai:figshare.com:article/24242596 |
| publishDate | 2020 |
| repository.mail.fl_str_mv | |
| repository.name.fl_str_mv | |
| repository_id_str | |
| rights_invalid_str_mv | CC BY 4.0 |
| spelling | Effect of Fe/N-doped carbon nanotube (CNT) wall thickness on CO<sub>2</sub> conversion: A DFT studySun Hee Yoon (7179263)Hyunwoong Park (1521754)Nimir O. Elbashir (1850563)Dong Suk Han (1748989)EngineeringChemical engineeringMaterials engineeringCarbon nanotubeCO2 conversionDensity functional theoryWall thicknessFormate<p dir="ltr">Many researches on CO<sub>2</sub> adsorption using carbon nanotubes (CNTs) have been actively studied, but experimental and theoretical studies on CO<sub>2</sub> conversion are still in demand. In particular, the effect of CNT wall thickness on CO<sub>2</sub> conversion is not yet established clearly. This study employed two different-walled CNT catalysts doped with iron and nitrogen, single-walled CNT (Fe-N-SWCNT) and double-walled CNT (Fe-N-DWCNT). The structural and electrical properties of these CNTs and their influences on CO<sub>2</sub> conversion were characterized and compared using density functional theory (DFT) calculations. As a result, Fe-N-DWCNT was shown to improve catalyst stability with higher formation energy and adsorption energy for CO<sub>2</sub> adsorption than Fe-N-SWCNT. Also, the CO<sub>2</sub> molecules were found to be highly delocalized and strongly hybridized with Fe-N-DWCNT, leading to more active charge transfer in the catalyst. These findings demonstrate the potential of selective CO<sub>2</sub> conversion, as wall thickness differences can lead to different electrical properties of CNTs by showing that the larger the thicknesses, the lower the energy barrier required for CO<sub>2</sub> conversion. Specifically, Fe-N-DWCNT is easier to convert CO<sub>2</sub> to HCOOH than Fe-N-SWCNT at lower overpotential (0.15 V) obtained with limiting potentials and free energies calculated by understanding the possible reaction pathways in the proton-electron transfer process. Therefore, these results support the hypothesis that the wall thickness of CNT influences CO<sub>2</sub> conversion by showing that the double-walled heterogeneous CNT (Fe-N-DWCNT) is a potential catalyst to selectively produce HCOOH from CO<sub>2</sub> conversion.</p><h2>Other Information</h2><p dir="ltr">Published in: Sustainable Materials and Technologies<br>License: <a href="http://creativecommons.org/licenses/by/4.0/" target="_blank">http://creativecommons.org/licenses/by/4.0/</a><br>See article on publisher's website: <a href="https://dx.doi.org/10.1016/j.susmat.2020.e00224" target="_blank">https://dx.doi.org/10.1016/j.susmat.2020.e00224</a></p>2020-12-01T00:00:00ZTextJournal contributioninfo:eu-repo/semantics/publishedVersiontextcontribution to journal10.1016/j.susmat.2020.e00224https://figshare.com/articles/journal_contribution/Effect_of_Fe_N-doped_carbon_nanotube_CNT_wall_thickness_on_CO_sub_2_sub_conversion_A_DFT_study/24242596CC BY 4.0info:eu-repo/semantics/openAccessoai:figshare.com:article/242425962020-12-01T00:00:00Z |
| spellingShingle | Effect of Fe/N-doped carbon nanotube (CNT) wall thickness on CO<sub>2</sub> conversion: A DFT study Sun Hee Yoon (7179263) Engineering Chemical engineering Materials engineering Carbon nanotube CO2 conversion Density functional theory Wall thickness Formate |
| status_str | publishedVersion |
| title | Effect of Fe/N-doped carbon nanotube (CNT) wall thickness on CO<sub>2</sub> conversion: A DFT study |
| title_full | Effect of Fe/N-doped carbon nanotube (CNT) wall thickness on CO<sub>2</sub> conversion: A DFT study |
| title_fullStr | Effect of Fe/N-doped carbon nanotube (CNT) wall thickness on CO<sub>2</sub> conversion: A DFT study |
| title_full_unstemmed | Effect of Fe/N-doped carbon nanotube (CNT) wall thickness on CO<sub>2</sub> conversion: A DFT study |
| title_short | Effect of Fe/N-doped carbon nanotube (CNT) wall thickness on CO<sub>2</sub> conversion: A DFT study |
| title_sort | Effect of Fe/N-doped carbon nanotube (CNT) wall thickness on CO<sub>2</sub> conversion: A DFT study |
| topic | Engineering Chemical engineering Materials engineering Carbon nanotube CO2 conversion Density functional theory Wall thickness Formate |