Abstract
Could materials only including non-noble metals be good HER catalysts? To deal with this puzzle, computational screening of 132 different non-noble transition metal A/B surfaces for HER (A monolayer on B), are carried out by first-principles calculations systematically. The formation energies and dissolution potentials are calculated to access stabilities of A/B in vacuum and in solution, respectively. The realistic catalytic surfaces with oxygen or hydroxyl (co)adsorption are confirmed by analyzing Surface Pourbaix diagrams. Finally, three A/B surfaces (Cu/Mo, Mo/W, and Ti/Nb) with high stabilities and high HER exchange current densities (8.51, 3.39, 2.83 mA/cm2) are screened out. Further electronic properties analysis reveals that the different interactions between H 1s and d orbital, s orbital of A atoms will determine the feasible application of d and s band centers to uncover water effect and substrate effect on hydrogen adsorption ability, and tune the HER activity of A/B in the end.
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Disclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.