Peneliti

Akram La Kilo

Jenis Penelitian

Fundamental (DP2M)

Sumber Dana

PNBP/BLU

Abstrak

Computational simulation of ionic conductivity of BIMEVOX oxide which has a layered structure and high symmetry is a new study and gave its own challenges. The oxide has the potential to play an important role in the fuel cell solids, particularly as the electrolyte, because it has a high ionic conductivity. Previous research plan is to be studied Sb5+ and Nb5+ doped BIMEVOX. However, the limitations of time and money to provide and purchase of computational devices, this study reports the results of the BIMEVOX parent, namely Ca, Sr, Ba-doped Aurivillius. Aurivillius is bismuth layered structure ferroelectrics which can be applied as memory, sensor, and catalyst. This research aimed to study the stability of AxBi4-xTi4O15 Aurivillius (A = Ca, Sr, and Ba). The value of x was number of dopant (A) concentration partially substituting Bi at the sites of Bi(1) and or Bi(2). This research method is atomistic simulation using by GULP code. Simulations were carried out by means of AxBi4-xTi4O15 geometry optimization at a constant pressure, using the Buckingham potential. The results showed that the increase in the concentration of dopants substituting Bi accompanied with increase in lattice energies. The most stable Aurivillius was CaxBi4-xTi4O15 (x = 16.3%) carried out by Bi substitution at Bi(2) site, with lattice energy, -1668.227 eV. Aurivillius stability decreases by increasing size of the dopant. The maximum concentration number of A dopant substituting Bi was discussed. The results may provide clues to synthesize earth alkaline ions doped Aurivillius oxide. This research has presented at 1st International Conference of Transdisciplinary Research on Environmental Probelem in Southeastern, 4th – 5th September 2014 in Swiss Belinn Hotel, Makassar, Indonesia. Hasil penelitian ini telah di-submit di Jurnal Pendidikan Fisika. Sementara, hasil optimasi geometri Bi2VO5,5 yang didoping dengan Sb (BVSb) dan BVNb) pada tekanan tetap menunjukkan bahwa parameter sel satuan oksida padatan BVSb dan BVNb berkesesuaian baik dengan parameter sel satuan oksida hasil eksperimen. Sb dan Nb dapat mensubstitusi secara penuh V dalam struktur Bi2VO5,5. Semakin besar konsentrasi dopan Nb dan Sb yang mensubstituis V dalam Bi2VO5,5 maka energi kisi BVSb dan BVNb semakin besar. Batas maksimum konsetrasi Sb dan Nb dapat menstabilkan Bi2VO5,5 masing-masing adalah 30% dan 45%. BVSb lebih stabil dibandingkan dengan BVNb pada range konsentrasi dopan 0-30%, sebaliknya BVSb kurang stabil pada konsetrasi di atas 30% sampai 45%. Hasil penelitian ini dapat dijadikan pedoman dalam mensintesis Bi2VO5,5 yang didoping dengan Sb dan Nb. Hasil ini diseminarkan pada Seminar Nasioanl Kimia dan Pendidikan Kimia di Universitas Negeri Gorontalo, dan sebagai prosiding.