Studi Komputasi Metode Ab Initio Dft Dalam Kajian Struktural Dan Sifat Elektronik Senyawa Kalsium Borohidrid-Diamonia Sebagai Penyimpan Hidrogen

Muhammad Arsyik Kurniawan

Abstract

Telah dilakukan kajian teoritis tentang struktur dan sifat elektronik dari senyawa Ca(BH4)2·2NH3 sebagai salah satu material yang berpotensi digunakan untuk menyimpan dan penghasil hidrogen melalui proses dehidrogenasi. Perhitungan teoritis energi, Density of States dan celah pita elektron dari struktur kompleks Ca(BH4)2·2NH3 dilakukan dengan Density Functional Theory (DFT) dan fungsi energi perubahan dan korelasi menggunakan metode Generalized Gradient Approximation (GGA). Berdasarkan analisis struktur dan sifat elektronik kristal kompleks Ca(BH4)2·2NH3 diperoleh atom–atom hidrogen yang berpotensi sebagai sumber molekul hidrogen yaitu hidrogen (Hδ-) dari BH4 dan hidrogen (Hδ+) dari NH3 dalam bentuk ikatan dihidrogen N– H···H–B. Hasil perhitungan simulasi didapatkan besar celah energi band gap sebesar 5,68 eV, yang menyatakan material ini sebagai insulator. Dari data analisis lebih lanjut terhadap studi pelepasan molekul H2 vs NH3 sebesar 2,30 eV vs 1,52 eV, mengindikasikan material Ca(BH4)2·2NH3 lebih rendah untuk melepaskan molekul H2 dibanding NH3, data ini sesuai dengan hasil pengamatan eksperimen.

Keywords

penyimpan hidrogen; density functional theory; ikatan dihidrogen

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Eksakta: Jurnal Ilmu-Ilmu MIPA
Journal of Mathematics and Natural Sciences

ISSN 1411-1047 (print), ISSN 2503-2364 (online)
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Faculty of Mathematics and Natural Sciences
Universitas Islam Indonesia, Yogyakarta

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