Prahaswati, Tantiana Marlita (2020) Studi Komputasi Penentuan Sifat Struktural Dan Elektronik Doping N-Grafena Sebagai Adsorben Pada Adsorpsi Zat Warna Metil Jingga. Other thesis, Institut Teknologi Sepuluh Nopember.
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Abstract
Grafena merupakan material yang berpotensi sebagai adsorben karena memiliki luas permukaan yang besar yakni sebesar 2.630 m2g-1. Modifikasi struktur grafena dengan doping atom N bertujuan untuk memperluas sisi aktif grafena. Oleh karena itu, dalam penelitihan ini dilakukan studi mengenai pengaruh doping N terhadap sifat adsorpsi grafena secara komputasi dengan metode density functional theory (DFT). Validasi model grafena dilakukan dengan variasi jumlah cincin karbon heksagonal, diperoleh hasil bahwa grafena dengan 31 cincin karbon heksagonal memiliki sifat yang mirip dengan grafena murni. Optimasi geometri N-grafena konfigurasi kuartener memiliki kestabilan molekul terbaik dibandingkan konfigurasi struktur lainnya dengan energi sebesar -2.018.547 kkal/mol dan bandgap sebesar 0,786 eV. Mekanisme Adsorpsi metil jingga oleh grafena dan N-grafena dalam penelitihan ini, diperoleh bahwa adsorpsi bersifat fisisorpsi dan endotermik. N-grafena kuartener merupakan adsorben terbaik untuk adsorpsi metil jingga dengan energi adorpsi sebesar 1,12 kkal/mol.
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Graphene is a material that has the potential as an adsorbent because it has a large surface area of 2,630 m2g-1. Structure modification of graphene by doping N atoms aims to expand the active site of graphene. Therefore, in this research a study was carried out on the effect of N doping on the adsorption properties of graphene computationally using the density functional theory (DFT) method. Validation of graphene models is done by varying the number of hexagonal carbon rings, the result showed that graphene with 31 hexagonal carbon rings has properties similar to pure graphene. Geometric optimization of N-graphene quaternary configuration has the best molecular stability compared to other configurations with the energy -2,018,547 kcal / mol and bandgap 0.786 eV. The mechanism of methyl orange adsorption by graphene and N-graphene in this research, it was found that adsorption is physical and endothermic. Quartener N-graphene is the best adsorbent for methyl orange adsorption with the adsorption energy is 1.12 kcal / mol.
| Item Type: | Thesis (Other) |
|---|---|
| Additional Information: | RSKi 541.335 Pra s-1 2020 |
| Uncontrolled Keywords: | Adsorpsi, Bandgap, Doping, Grafena, N-grafena, Optimasi Geometri |
| Subjects: | Q Science Q Science > QD Chemistry Q Science > QD Chemistry > QD471 Chemical compounds - Structure and formulas |
| Divisions: | Faculty of Science and Data Analytics (SCIENTICS) > Chemistry > 47201-(S1) Undergraduate Thesis |
| Depositing User: | Tantiana Marlita Prahaswati |
| Date Deposited: | 18 Apr 2024 07:49 |
| Last Modified: | 18 Apr 2024 07:49 |
| URI: | http://repository.its.ac.id/id/eprint/73226 |
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