Studi komputasi adsorpsi gas NO pada nanocage X12Y12 (X= B, In & Y= N, Sb) menggunakan metode Density Functional Theory

Yurika, Marsela (2024) Studi komputasi adsorpsi gas NO pada nanocage X12Y12 (X= B, In & Y= N, Sb) menggunakan metode Density Functional Theory. Sarjana thesis, UIN Sunan Gunung Djati Bandung.

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Abstract

INDONESIA: Peningkatan penggunaan bahan bakar minyak untuk kendaraan mengakibatkan peningkatan polusi udara seperti gas nitrogen monoksida (NO) yang sangat reaktif serta berbahaya bagi manusia dan lingkungan. Penggunaan sensor dari nanomaterial nanocage X12Y12 sangat potensial untuk mendeteksi polutan gas berbahaya, oleh karena itu penelitian ini membahas mengenai adsorpsi nanocage X12Y12 dengan tipe B12N12, B12Sb12, In12N12, dan In12Sb12 pada molekul gas NO yang dapat diaplikasikan sebagai sensor gas NO. Tujuan penelitian ini adalah menganalisis karakteristik, pengaruh interaksi dan kualitas adsorpsi antara molekul gas NO dengan nanocage X12Y12 dengan tipe B12N12, B12Sb12, In12N12, dan In12Sb12. Metode yang digunakan yaitu Density Functional Theory fungsional B3LYP dengan basis LANL2DZ serta koreksi dispersi D4. Hasilnya, adsorpsi NO pada nanocage terjadi melalui proses adsorpsi fisika. Nilai energi adsorpsi NO pada nanocage B12N12, B12Sb12, In12N12, dan In12Sb12 adalah -16,8032 kJ/mol, -4,4633 kJ/mol, -35,4442 kJ/mol, -17,8532 kJ/mol. Interaksi NO dengan nanocage B12N12 dan In12N12 adalah interaksi sedang dengan jenis ikatan kovalen parsial. Sedangkan, interaksi adsorpsi NO pada nanocage B12Sb12 dan In12Sb12 berjenis interaksi lemah. Interaksi antara molekul gas NO dengan nanocage mempengaruhi reaktivitas, stabilitas, transisi elektronik, dan jarak ikatan. Dengan demikian, dapat disimpulkan bahwa adsorpsi NO pada nanocage In12N12 merupakan adsorpsi paling baik dan potensial untuk diaplikasikan sebagai sensor gas NO. ENGLISH: Increased use of fuel oil for vehicles results in increased air pollution, such as nitrogen monoxide (NO) gas, which is highly reactive and dangerous for humans and the environment. Using sensors from the X12Y12 nanocage nanomaterial has excellent potential for detecting dangerous gas pollutants. Therefore, this research discusses the adsorption of X12Y12 nanocage types B12N12, B12Sb12, In12N12, and In12Sb12 on NO gas molecules, which can be applied as a NO gas sensor. This research analyses the characteristics, interaction effects and adsorption quality between NO gas molecules and X12Y12 nanocages with types B12N12, B12Sb12, In12N12, and In12Sb12. The method used is Density Functional Theory B3LYP functional with LANL2DZ basis and D4 dispersion correction. As a result, NO adsorption on the nanocage occurred through a physical adsorption process. The NO adsorption energy values on B12N12, B12Sb12, In12N12, and In12Sb12 nanocages are -16.8032 kJ/mol, -4.4633 kJ/mol, -35.4442 kJ/mol, -17.8532 kJ/mol. The interaction of NO with B12N12 and In12N12 nanocages is a moderate interaction with a partial covalent bond type. Meanwhile, the NO adsorption interaction between B12Sb12 and In12Sb12 nanocages is weak. The interaction between NO gas molecules and nanocages affects reactivity, stability, electronic transitions,and bond distances. Thus, NO adsorption by the In12N12 nanocage is the best and has the potential to be applied as a NO gas sensor.

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