Abstract
In this work, we reported a comprehensive first-principles study on the hydrogen evolution reaction (HER) catalytic activity of Cu based core-shell nanoparticles (CSNPs). Cu55 nanoparticle (NP) and Mx@Cu55−x CSNPs (x = 1, 13) with Fe, Ru, and Os as core components were constructed and their structural parameters, stability, and electronic properties were calculated. We found that there exist competing effects during the binding of H atom on the NP surface. The competing effects between the decreasing of negative charge on surface Cu atoms and the surface expansion resulted from the change of core port size and atoms affect hydrogen adsorption oppositely. Among these CSNPs, Os13@Cu42 exhibited the best HER catalytic performance with moderate adsorption for H atoms (Eads = −0.20 eV), low Gibbs free energies of hydrogen adsorption (ΔGH = 0.03 eV) and acceptable reaction barrier for H2 generation (Eb = 0.32 eV), which makes it highly promising as HER electro-catalyst.
Published Version
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a call