STUDI KOMPUTASI REAKSI ADSORBSI DISOSIASI GAS O2 PADA PERMUKAAN Pt-Fe DENGAN METODE TEORI FUNGSI KERAPATAN
Abstrak: Platinum purpose as a
catalysts on the cathode in a fuel cell hydrogen system gets a role in
disconnection of O2 molecules. Power adsorption and dissociation of O2
molecules determined the effectiveness and efficiency of the nature of catalyst
that is utilized. All this time metal is considered the most effective as a
catalyst in fuel cells hydrogen is Pt. After be done investigation and
calculation is known about platinum and iron alloy (Pt-Fe) can be utilized as a
catalyst that has approached the effectiveness and efficiency of pure Pt metal.
One of the way to determine the effectiveness and efficiency of the catalyst
Pt-Fe alloys by calculating the value of the potential energy surface (PES).
PES value calculation is done using density functional theory calculations.
Analysis’s result point out the value of the potential energy surface (PES) O2
molecules in the Pt-Fe metal fusion for -929.8341 Ry with optimal distance of
2.4908 A of Pt-Fe’s metal surface and distances among O atoms as big as 3.3211
A.
Penulis: Darmin, Rahmat
Gunawan, Aman Sentosa Panggabean
Kode Jurnal: jpkimiadd130716
