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.