EFEK ATOM SKANDIUM TERHADAP STRUKTURAL DAN SIFAT ELEKTRONIK SENYAWA KALSIUM BOROHIDRIDDIAMONIA SEBAGAI PENGHASIL HIDROGEN : STUDI BERDASARKAN PRINSIP UTAMA AB INITIO DFT; EFFECT OF SCANDIUM ATOM ON STRUCTURE AND ELECTRONIC PROPERTIES OF CALSIUM BOROHIDRIDEDIAMMONIA COMPOUND AS HYDROGEN PRODUCTION : STUDY USING FIRST-PRINCIPLE OF AB INITIO DFT

MUHAMMAD ARSYIK KURNIAWAN, Ria Armunanto

2014 | Disertasi | PROGRAM STUDI S-2 KIMIA

Study of structure and electronic properties of solid Ca(BH4)2?2NH3 as a hydrogen production material, including doping effect with scandium metal has been performed. The energy, density of states, and band structure of solid Ca(BH4)2?2NH3 have calculated within framework of density functional theory (DFT) by the projector augmented-wave method, and generalized gradient approximation for the exchange-correlation energy functional. Structure analysis and electronic properties of Ca(BH4)2?2NH3 indicated that the source of hydrogen molecule was verified by interaction from hydrogen (H?-) from BH

Kata Kunci : pengaruh Sc; penghasil hidrogen; Projector Augmented-Wave; Density Functional Theory