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Could one non-noble metal surface with non-noble substrate be a good hydrogen evolution catalyst: Performance of transition metal A monolayer on B substrate in theory frame.
- Source :
-
International Journal of Hydrogen Energy . Oct2022, Vol. 47 Issue 85, p36149-36162. 14p. - Publication Year :
- 2022
-
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 1 s 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. • Several non-noble transition metal A/B surfaces with high HER performance are screened out. • Surface Pourbaix diagram, thermodynamical stability and dissolution behaviors are explored. • d - (s -) band centers are applied to uncover water effect and substrate effect on Δ G H. [ABSTRACT FROM AUTHOR]
Details
- Language :
- English
- ISSN :
- 03603199
- Volume :
- 47
- Issue :
- 85
- Database :
- Academic Search Index
- Journal :
- International Journal of Hydrogen Energy
- Publication Type :
- Academic Journal
- Accession number :
- 159907448
- Full Text :
- https://doi.org/10.1016/j.ijhydene.2022.08.197