表面Au修饰Pt纳米晶体电化学稳定性的第一性原理研究

First-principles computational study of stability on Au-decorated Pt nanoparticle

利用密度泛函理论(DFT)对表面未/金修饰的截角八面体铂纳米粒子的电化学稳定性进行了对比研究。溶解电位计算结果表明:纯Pt纳米粒子的表面棱边位置配位高度不饱和,电化学稳定性较差;对于Pt_(177)Au_(24)、Pt_(141)Au_(60)和Pt_(135)Au_(66)三个表面金修饰的纳米粒子,发现Pt_(135)Au_(66)纳米粒子有更好的电化学稳定性且对其平整表面活性位点的催化性能没有影响。这些结果意味着以痕量Au表面掺杂提高Pt纳米粒子的电化学稳定性是可行的策略。

The electrochemical stability of pure Pt nanoparticles and Pt/Au alloy nanoparticles is studied by density functional theory (DFT).The calculation results of the dissolution potential show that the electrochemical stability of the edge position of the surface of pure Pt nanoparticles is poor.For the three alloy nanoparticle models of Pt 177 Au 24 ,Pt 141 Au 60 and Pt 135 Au 66 ,it is found that Pt 135 Au 66 nanoparticles have better electrochemical stability and have no effect on the catalytic performance of the intermediate active sites.These results imply that it is feasible to increase the electrochemical stability of pure Pt nanoparticles by doping of Au.