Laporkan Masalah

Simulasi Dinamika dan Struktur Tetragonal Zirkonia (101) Tersulfatasi [SO42-/ZrO2] Dengan Metode Self-Consistent Charge Density Functional Tight-Binding (SCC-DFTB)

NIKEN NOVITA DEWI, Dr. Aulia Sukma Hutama, S.Si., M.Si. ; Prof. Dr.rer.nat. Karna Wijaya, M.Eng.

2022 | Skripsi | S1 KIMIA

SIMULASI DINAMIKA DAN STRUKTUR TETRAGONAL ZIRKONIA (101) TERSULFATASI [SO42-/ZrO2] DENGAN METODE SELF-CONSISTENT CHARGE DENSITY FUNCTIONAL TIGHT-BINDING (SCC-DFTB) Niken Novita Dewi 17/409481/PA/17788 INTISARI Penelitian struktur permukaan tetragonal zirkonia (101) tersulfatasi telah dilakukan. Penelitian ini dilakukan melalui simulasi dinamika molekular dengan metode self-consistent charge density functional tight-binding. Tujuan dari penelitian yaitu mempelajari struktur dan interaksi yang terjadi pada permukaan t-ZrO2 (101) tersulfatasi (SO42-/ZrO2) serta mengidentifikasi vibrasi molekul pada permukaan t-ZrO2 (101) tersulfatasi (SO42-/ZrO2). Penelitian diawali dengan pemodelan struktur t-ZrO2 dan t-ZrO2 (101). Struktur t-ZrO2 (101) hasil optimasi geometri diinteraksikan dengan H2SO4 dalam molekul H2O. Simulasi dinamika molekular dilakukan selama waktu 20 ps. Metode SCC-DFTB yang digunakan dengan algoritma Velocity Verlet dan pengendali suhu termostat Berendsen. Permukaan t-ZrO2 (101) reaktif terhadap air dan sulfat. Interaksi permukaan t-ZrO2 (101) dengan air membentuk ikatan Zr-OH2, Zr-OH-, dan >OH+. Permukaan t-ZrO2 (101) terjadi adsorpsi molekul SO42- dengan ikatan monodentat, bidentat, dan tridentat. Vibrasi simetris molekul S-O pada bilangan gelombang 1002-1033 cm-1, vibrasi asimetri S-O pada bilangan gelombang 1056-1095 cm-1, vibrasi simetris S=O pada bilangan gelombang 1157-1165 cm-1 dan vibrasi asimetris S=O pada bilangan gelombang 1242-1257 cm-1. Pada interaksi air, vibrasi bending H2O pada bilangan gelombang 1513 cm-1 dan vibrasi regangan gugus OH pada bilangan gelombang 2950-3396 cm-1.

SIMULATIONS OF DYNAMICS AND STRUCTURE OF SULFATED TETRAGONAL ZIRCONIA (101) [SO42-/ZrO2] BY SELF-CONSISTENT CHARGE DENSITY FUNCTIONAL TIGHT-BINDING (SCC-DFTB) Niken Novita Dewi 17/409481/PA/17788 ABSTRACT Research into the surface structure of sulfated tetragonal zirconia (101) has been carried out. This research was conducted through molecular dynamics simulation using the self-consistent charge density functional tight-binding method. The purpose of this research was to study the structure and interactions that occur on the surface of sulfated t-ZrO2 (101) (SO42-/ZrO2) and identify the molecular vibrations on the surface of sulfated t-ZrO2 (101) (SO42-/ZrO2). The study was initiated by modeling the structure of t-ZrO2 and t-ZrO2 (101). The structure of t-ZrO2 (101) as a result of geometry optimization interacted with H2SO4 in the H2O molecule. Molecular dynamics simulations were carried out for 20 ps. The SCC-DFTB method was used with the Velocity Verlet algorithm and the Berendsen thermostat as a temperature controller. The surface of t-ZrO2 (101) was reactive to water and sulfate. The surface interaction of t-ZrO2 (101) with water forms Zr-OH2, Zr-OH-, and >OH+ bonds. On the surface of t-ZrO2 (101), adsorption of SO42- molecules with monodentate, bidentate, and tridentate bonds occurred. S-O symmetrical molecule vibration at 1002-1033 cm-1, S-O asymmetric vibration at 1056-1095 cm-1, S=O symmetrical vibration at 1157-1165 cm-1 and S=O asymmetric vibration at 1242-1257 cm-1. In the water interaction, the bending vibration of H2O was at a wave number of 1513 cm-1 and the stretching vibration of the OH group was at a wave number of 2950-3396 cm-1.

Kata Kunci : Kata kunci: dinamika molekular, SCC-DFTB, zirkonia tersulfatasi.

  1. S1-2022-409481-abstract.pdf  
  2. S1-2022-409481-bibliography.pdf  
  3. S1-2022-409481-tableofcontent.pdf  
  4. S1-2022-409481-title.pdf