Conformational effect of Pt2Ru3 nanoparticle on surface coverage of CO/H2 by materials informatics-integrated computational method

We investigated CO coverage (θCO) on Pt2Ru3 nanoparticle with various morphologies in H2/CO mixture gas atmosphere at 333 K by grand canonical ensemble Monte Carlo (GCMC) combined with quantitative structure–property relationship. In nanoparticles enclosed by (111) facets, θCO was significantly reduced when the surface and the subsurface were composed of Pt and Ru, respectively. The nanoparticles with homogeneously mixed surface showed low θCO, while the Janus-type showed high θCO. A similar tendency was obtained in the (100)-enclosed nanoparticle. These results revealed that the homogeneous mixing of Pt and Ru on the surface is essential to increase the CO tolerance.