Characterization of Bimetallic Electrocatalytic Nanoparticles On Boron-Doped Carbon Supports

Currently, Pt-M bimetallic alloy nanoparticles like PtMo, PtRu, PtW and PtNi have shown promisefor proton exchange membrane fuel cells (PEMFCs) applications, due to their high electrocatalytic activity and CO tolerance on pristine carbon supports. Meanwhile, our previous research has indicated that Pt nanoparticles are significantly stabilized on boron-doped carbon supports. In this work, we use computational tools to design new catalysts, which benefit from both good stability and CO tolerance, in order to improve the performance of fuel cell electrodes. The electronic structures, geometries, and interactions between Pt-M (M=Mo, Ru, W, and Ni) bimetallic alloy nanoparticles and pristine or B-doped single-wall carbon nanotubes (SWCNT) are investigated using density functional theory (DFT) calculations. Moreover, the adsorption energies and geometries of CO on SWCNT-supported (pristine and B-doped) and unsupported Pt are calculated by DFT to shed light on their potential use as electrocatalysts.