Understanding adsorption of divalent metals ions (Mg, Ca) on Nitrogen-, Boron- doped, and defective graphene in nanofiltration process using van der Waals density functional method
Removal of divalent metal ions (Mg and Ca) by graphene membrane has a great implication for manufacturing chitin and chitosan in filtration process. Despite its importance, influences of the doping and vacancy in graphene on the adsorption of those metal ions remain unclear. Here, we study the adsor...
| Main Authors: | , , , , |
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| Format: | Article |
| Language: | English |
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IOP Publishing
2023-01-01
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| Series: | Materials Research Express |
| Subjects: | |
| Online Access: | https://doi.org/10.1088/2053-1591/acf3d2 |
| _version_ | 1797677465124995072 |
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| author | Pham Tan Thi Vinh-Dat Vuong Thang Van Le Mai Thanh Phong Pham Ngoc Thanh |
| author_facet | Pham Tan Thi Vinh-Dat Vuong Thang Van Le Mai Thanh Phong Pham Ngoc Thanh |
| author_sort | Pham Tan Thi |
| collection | DOAJ |
| description | Removal of divalent metal ions (Mg and Ca) by graphene membrane has a great implication for manufacturing chitin and chitosan in filtration process. Despite its importance, influences of the doping and vacancy in graphene on the adsorption of those metal ions remain unclear. Here, we study the adsorption of those metal ions on several graphene surfaces, namely pristine graphene (Gra), graphitic N- and B- doped graphene (N- and B-Gra), monovacancy graphene (MV-Gra), monovacancy graphene functionalized by an epoxy (O-MV-Gra), and monovacancy graphene functionalized by an hydroxyl group (OH-MV-Gra) by van der Waals density functional (vdW-DF) method. It was found all considered graphene surfaces have strong interactions with Ca, whereas Mg only chemisorbs on MV-Gra and B-Gra. Energetically, comparing with Ca adosprtion on pristine graphene, both B doping and vacancy creation strengthen the Ca adsorption, while N doping slight decreases it. The electronic structure analysis uncovers enhancement of the Cagraphene interaction by B doping and vacancy formation. Because of the results that have been observed, the removal of Ca ions from aqueous solution can be enhanced by the creation of nanopore or B doping in graphene, in which Ca atom are strongly captured by graphene. |
| first_indexed | 2024-03-11T22:45:33Z |
| format | Article |
| id | doaj.art-3c9b6a549e77468b85f10566152a5111 |
| institution | Directory Open Access Journal |
| issn | 2053-1591 |
| language | English |
| last_indexed | 2024-03-11T22:45:33Z |
| publishDate | 2023-01-01 |
| publisher | IOP Publishing |
| record_format | Article |
| series | Materials Research Express |
| spelling | doaj.art-3c9b6a549e77468b85f10566152a51112023-09-22T08:24:16ZengIOP PublishingMaterials Research Express2053-15912023-01-0110909560210.1088/2053-1591/acf3d2Understanding adsorption of divalent metals ions (Mg, Ca) on Nitrogen-, Boron- doped, and defective graphene in nanofiltration process using van der Waals density functional methodPham Tan Thi0https://orcid.org/0000-0001-5412-4832Vinh-Dat Vuong1https://orcid.org/0000-0003-3216-3691Thang Van Le2https://orcid.org/0000-0003-0676-3685Mai Thanh Phong3https://orcid.org/0000-0003-4532-3447Pham Ngoc Thanh4https://orcid.org/0000-0001-5141-8720Ho Chi Minh City University of Technology (HCMUT) , 268 Ly Thuong Kiet Street, Ward 14, District 10, Ho Chi Minh City, Vietnam; Vietnam National University Ho Chi Minh City (VNUHCM) , Quarter 6, Linh Trung Ward, Thu Duc District, Ho Chi Minh City, Vietnam; VNUHCM Key Laboratory for Material Technologies , 268 Ly Thuong Kiet Street, Ward 14, District 10, Ho Chi Minh City, VietnamHo Chi Minh City University of Technology (HCMUT) , 268 Ly Thuong Kiet Street, Ward 14, District 10, Ho Chi Minh City, Vietnam; Vietnam National University Ho Chi Minh City (VNUHCM) , Quarter 6, Linh Trung Ward, Thu Duc District, Ho Chi Minh City, VietnamHo Chi Minh City University of Technology (HCMUT) , 268 Ly Thuong Kiet Street, Ward 14, District 10, Ho Chi Minh City, Vietnam; Vietnam National University Ho Chi Minh City (VNUHCM) , Quarter 6, Linh Trung Ward, Thu Duc District, Ho Chi Minh City, VietnamHo Chi Minh City University of Technology (HCMUT) , 268 Ly Thuong Kiet Street, Ward 14, District 10, Ho Chi Minh City, Vietnam; Vietnam National University Ho Chi Minh City (VNUHCM) , Quarter 6, Linh Trung Ward, Thu Duc District, Ho Chi Minh City, VietnamVNUHCM Key Laboratory for Material Technologies , 268 Ly Thuong Kiet Street, Ward 14, District 10, Ho Chi Minh City, VietnamRemoval of divalent metal ions (Mg and Ca) by graphene membrane has a great implication for manufacturing chitin and chitosan in filtration process. Despite its importance, influences of the doping and vacancy in graphene on the adsorption of those metal ions remain unclear. Here, we study the adsorption of those metal ions on several graphene surfaces, namely pristine graphene (Gra), graphitic N- and B- doped graphene (N- and B-Gra), monovacancy graphene (MV-Gra), monovacancy graphene functionalized by an epoxy (O-MV-Gra), and monovacancy graphene functionalized by an hydroxyl group (OH-MV-Gra) by van der Waals density functional (vdW-DF) method. It was found all considered graphene surfaces have strong interactions with Ca, whereas Mg only chemisorbs on MV-Gra and B-Gra. Energetically, comparing with Ca adosprtion on pristine graphene, both B doping and vacancy creation strengthen the Ca adsorption, while N doping slight decreases it. The electronic structure analysis uncovers enhancement of the Cagraphene interaction by B doping and vacancy formation. Because of the results that have been observed, the removal of Ca ions from aqueous solution can be enhanced by the creation of nanopore or B doping in graphene, in which Ca atom are strongly captured by graphene.https://doi.org/10.1088/2053-1591/acf3d2graphenenanofiltrationvdW density functional methodcation removalmembrane |
| spellingShingle | Pham Tan Thi Vinh-Dat Vuong Thang Van Le Mai Thanh Phong Pham Ngoc Thanh Understanding adsorption of divalent metals ions (Mg, Ca) on Nitrogen-, Boron- doped, and defective graphene in nanofiltration process using van der Waals density functional method Materials Research Express graphene nanofiltration vdW density functional method cation removal membrane |
| title | Understanding adsorption of divalent metals ions (Mg, Ca) on Nitrogen-, Boron- doped, and defective graphene in nanofiltration process using van der Waals density functional method |
| title_full | Understanding adsorption of divalent metals ions (Mg, Ca) on Nitrogen-, Boron- doped, and defective graphene in nanofiltration process using van der Waals density functional method |
| title_fullStr | Understanding adsorption of divalent metals ions (Mg, Ca) on Nitrogen-, Boron- doped, and defective graphene in nanofiltration process using van der Waals density functional method |
| title_full_unstemmed | Understanding adsorption of divalent metals ions (Mg, Ca) on Nitrogen-, Boron- doped, and defective graphene in nanofiltration process using van der Waals density functional method |
| title_short | Understanding adsorption of divalent metals ions (Mg, Ca) on Nitrogen-, Boron- doped, and defective graphene in nanofiltration process using van der Waals density functional method |
| title_sort | understanding adsorption of divalent metals ions mg ca on nitrogen boron doped and defective graphene in nanofiltration process using van der waals density functional method |
| topic | graphene nanofiltration vdW density functional method cation removal membrane |
| url | https://doi.org/10.1088/2053-1591/acf3d2 |
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