A Simple Explanation on The Nobility of Gold Comparing to Other Metals: A First-Principles Study

We tested the reactivity of an Au surface against H2 and compared the reactivity with Ag, Cu, and Pt surfaces. The reactivity is represented by the H2 dissociation energy over each surface. Their dissociation energies were calculated based on DFT calculation with PBE functional and PAW pseudopotential. The calculation results show that the Pt surface is the most reactive, followed by the Cu, Ag, and Au surfaces. PDOS illustrates the d-band center is above Fermi level only on the Pt surface which indicates that it is the most reactive towards H2. While the adsorbate charge shows that Cu donates the most electrons, trailed by Ag and Au. This review concludes that Au surface is the most inert among the other three metals. This inertness is a characteristic that defines a noble metal

Evaluation Of Ab-Initio Calculated Electronic Structure Of Simple Molecules Using Molecular Orbital Theory

Riset ini mengevaluasi struktur elektronik lima molekul sederhana yang dihasilkan oleh kalkulasi ab-initio Hartree-Fock (HF) dan Density Functional Theory(DFT) menggunakan Moleculear Orbital Theory(MOT). Lima molekul sederhana tersebut adalah H2, HLi, HBe, HO, dan HF. Struktur elektronik menentukan sifat-sifat _sis suatu molekul. Oleh karena itu, riset ini juga mengevaluasi potensial ionisasi dan momen dipole yang merupakan sifat _- sis molekul-molekul tersebut. Riset ini menemukan bahwa MOT dapat menjelaskan dengan baik struktur elektronik yang dihasilkan oleh HF dan DFT. Buktinya adalah kalkulasi HF dan DFT menghasilkan dua kelompok molekul yang berbeda. Kelompok pertama memiliki akurasi dan presisi yang baik terhadap hasil eksperimen sedangkan kelompok kedua tidak. MOT menjelaskan bahwa hal ini dikarenakan kelompok pertama memiliki HOMO yang berasal dari interaksi orbital, sedangkan kelompok kedua memiliki HOMO yang hanya tidak berasal dari interaksi orbital

A Simple Explanation on The Nobility of Gold Comparing to Other Metals: A First-Principles Study

We tested the reactivity of an Au surface against H2 and compared the reactivity with Ag, Cu, and Pt surfaces. The reactivity is represented by the H2 dissociation energy over each surface. Their dissociation energies were calculated based on DFT calculation with PBE functional and PAW pseudopotential. The calculation results show that the Pt surface is the most reactive, followed by the Cu, Ag, and Au surfaces. PDOS illustrates the d-band center is above Fermi level only on the Pt surface which indicates that it is the most reactive towards H2. While the adsorbate charge shows that Cu donates the most electrons, trailed by Ag and Au. This review concludes that Au surface is the most inert among the other three metals. This inertness is a characteristic that defines a noble metal