The role of surface chemistry on CO2 adsorption in biomass-derived porous carbons by experimental results and molecular dynamics simulations
Abstract Biomass-derived porous carbons have been considered one of the most effective adsorbents for CO2 capture, due to their porous structure and high specific surface area. In this study, we successfully synthesized porous carbon from celery biomass and examined the effect of external adsorption...
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| Format: | Article |
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Nature Portfolio
2022-05-01
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| Series: | Scientific Reports |
| Online Access: | https://doi.org/10.1038/s41598-022-12596-5 |
| _version_ | 1811258702719614976 |
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| author | Mobin Safarzadeh Khosrowshahi Mohammad Ali Abdol Hossein Mashhadimoslem Elnaz Khakpour Hosein Banna Motejadded Emrooz Sadegh Sadeghzadeh Ahad Ghaemi |
| author_facet | Mobin Safarzadeh Khosrowshahi Mohammad Ali Abdol Hossein Mashhadimoslem Elnaz Khakpour Hosein Banna Motejadded Emrooz Sadegh Sadeghzadeh Ahad Ghaemi |
| author_sort | Mobin Safarzadeh Khosrowshahi |
| collection | DOAJ |
| description | Abstract Biomass-derived porous carbons have been considered one of the most effective adsorbents for CO2 capture, due to their porous structure and high specific surface area. In this study, we successfully synthesized porous carbon from celery biomass and examined the effect of external adsorption parameters including time, temperature, and pressure on CO2 uptake in experimental and molecular dynamics (MD) simulations. Furthermore, the influence of carbon’s surface chemistry (carboxyl and hydroxyl functionalities) and nitrogen type on CO2 capture were investigated utilizing MD simulations. The results showed that pyridinic nitrogen has a greater tendency to adsorb CO2 than graphitic. It was found that the simultaneous presence of these two types of nitrogen has a greater effect on the CO2 sorption than the individual presence of each in the structure. It was also revealed that the addition of carboxyl groups (O=C–OH) to the carbon matrix enhances CO2 capture by about 10%. Additionally, by increasing the simulation time and the size of the simulation box, the average absolute relative error for simulation results of optimal structure declined to 16%, which is an acceptable value and makes the simulation process reliable to predict adsorption capacity under various conditions. |
| first_indexed | 2024-04-12T18:18:33Z |
| format | Article |
| id | doaj.art-2bc54271a7a34be5aaa40342221d4a54 |
| institution | Directory Open Access Journal |
| issn | 2045-2322 |
| language | English |
| last_indexed | 2024-04-12T18:18:33Z |
| publishDate | 2022-05-01 |
| publisher | Nature Portfolio |
| record_format | Article |
| series | Scientific Reports |
| spelling | doaj.art-2bc54271a7a34be5aaa40342221d4a542022-12-22T03:21:32ZengNature PortfolioScientific Reports2045-23222022-05-0112111910.1038/s41598-022-12596-5The role of surface chemistry on CO2 adsorption in biomass-derived porous carbons by experimental results and molecular dynamics simulationsMobin Safarzadeh Khosrowshahi0Mohammad Ali Abdol1Hossein Mashhadimoslem2Elnaz Khakpour3Hosein Banna Motejadded Emrooz4Sadegh Sadeghzadeh5Ahad Ghaemi6Nanotechnology Department, School of Advanced Technologies, Iran University of Science and Technology (IUST)Nanotechnology Department, School of Advanced Technologies, Iran University of Science and Technology (IUST)School of Chemical, Petroleum and Gas Engineering, Iran University of Science and Technology (IUST)Nanotechnology Department, School of Advanced Technologies, Iran University of Science and Technology (IUST)Nanotechnology Department, School of Advanced Technologies, Iran University of Science and Technology (IUST)Nanotechnology Department, School of Advanced Technologies, Iran University of Science and Technology (IUST)School of Chemical, Petroleum and Gas Engineering, Iran University of Science and Technology (IUST)Abstract Biomass-derived porous carbons have been considered one of the most effective adsorbents for CO2 capture, due to their porous structure and high specific surface area. In this study, we successfully synthesized porous carbon from celery biomass and examined the effect of external adsorption parameters including time, temperature, and pressure on CO2 uptake in experimental and molecular dynamics (MD) simulations. Furthermore, the influence of carbon’s surface chemistry (carboxyl and hydroxyl functionalities) and nitrogen type on CO2 capture were investigated utilizing MD simulations. The results showed that pyridinic nitrogen has a greater tendency to adsorb CO2 than graphitic. It was found that the simultaneous presence of these two types of nitrogen has a greater effect on the CO2 sorption than the individual presence of each in the structure. It was also revealed that the addition of carboxyl groups (O=C–OH) to the carbon matrix enhances CO2 capture by about 10%. Additionally, by increasing the simulation time and the size of the simulation box, the average absolute relative error for simulation results of optimal structure declined to 16%, which is an acceptable value and makes the simulation process reliable to predict adsorption capacity under various conditions.https://doi.org/10.1038/s41598-022-12596-5 |
| spellingShingle | Mobin Safarzadeh Khosrowshahi Mohammad Ali Abdol Hossein Mashhadimoslem Elnaz Khakpour Hosein Banna Motejadded Emrooz Sadegh Sadeghzadeh Ahad Ghaemi The role of surface chemistry on CO2 adsorption in biomass-derived porous carbons by experimental results and molecular dynamics simulations Scientific Reports |
| title | The role of surface chemistry on CO2 adsorption in biomass-derived porous carbons by experimental results and molecular dynamics simulations |
| title_full | The role of surface chemistry on CO2 adsorption in biomass-derived porous carbons by experimental results and molecular dynamics simulations |
| title_fullStr | The role of surface chemistry on CO2 adsorption in biomass-derived porous carbons by experimental results and molecular dynamics simulations |
| title_full_unstemmed | The role of surface chemistry on CO2 adsorption in biomass-derived porous carbons by experimental results and molecular dynamics simulations |
| title_short | The role of surface chemistry on CO2 adsorption in biomass-derived porous carbons by experimental results and molecular dynamics simulations |
| title_sort | role of surface chemistry on co2 adsorption in biomass derived porous carbons by experimental results and molecular dynamics simulations |
| url | https://doi.org/10.1038/s41598-022-12596-5 |
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