The investigation on structural, electronic, elastic, adsorptive, catalytic and magnetic properties of precious metal materials via first-principles calculations based on density functional theory — a review

Abstract

The thermal, mechanical, catalytic and adsorptive properties, etc. are the key factors dominating the applied field of precious metal materials. High temperature alloys doped by precious metal elements have high strength, excellent room temperature, high temperature oxidation resistance and corrosion resistance, excellent in fatigue resistance, good long-term stability, which applies in many fields, such as industrial catalyst, coating materials and medical biological etc. The structural, electronic, elastic, adsorptive, catalytic and magnetic properties of the precious metal materials are summarized systemically via first-principles calculations based on density functional theory. Moreover, the density functional theory has been introduced which provided theoretical support for subsequent analysis. In this review, recent advances of calculating the electronic and mechanical properties of pure, binary and ternary precious metal materials via first-principles calculations methods are concluded comprehensively. Lastly, conclusion and outlook are assessed briefly to further refine calculation of precious metal materials and provided guidance for experiment and its application.

Accuracy of Ab Initio Technique in Predicting the Structural, Electronic, Mechanical and Elastic Properties of Rhodium and Ruthenium.

“…The calculated results obtained from the first principle consideration for the two transition elements Rhodium and Ruthenium using the DFT within the PBE generalized gradient approximation method as implemented in quantum espresso are presented and discussed in section 4.1 to section 4.4. Other calculations 0.009 [12] 0.107 [12] We looked at the transition elements Rhodium and Rutherium. They crystallize in the Fm3m structure with space group F432 as previously stated.…”

Facile Synthesis of AgFeO2‐Decorated CaCO3 with Enhanced Catalytic Activity in Activation of Peroxymonosulfate for Efficient Degradation of Organic Pollutants

“…Theoretical DFT calculations were performed using the Vienna ab initio Simulation Package code with the projector‐augmented wave scheme, and the generalized gradient approximation method within the Perdew–Burke–Ernzerh exchange–correlation functional was used. [ 56,57 ] A cutoff energy of 400 eV and a k ‐point mesh of 2 × 2 × 1 were selected to model AgFeO 2 . Geometry optimizations were performed until all components of the residual force were less than 0.02 eV Å −1 and the iterative energy difference was smaller than 10 −4 eV.…”