Efficient hydrogen evolution reaction due to topological polarization

Abstract

Materials carrying topological surface states (TSS) provide a fascinating platform for the hydrogen evolution reaction (HER). Based on systematic first-principles calculations for $A_{3}B$ ($A$ = Ni, Pd, Pt; $B$ = Si, Ge, Sn), we propose that topological electric polarization characterized by the Zak phase can be crucial to designing efficient catalysts for the HER. For $A_{3}B$, we show that the Zak phase takes a nontrivial value of $\pi$ in the whole (111) projected Brillouin zone, which causes quantized electric polarization charge at the surface. There, depending on the adsorption sites, the hydrogen (H) atom hybridizes with the TSS rather than with the bulk states. When the hybridization has an intermediate character between the covalent and ionic bond, the H states are localized in the energy spectrum, and the change in the Gibbs free energy ($\Delta G$) due to the H adsorption becomes small. Namely, the interaction between the H states and the substrate becomes considerably weak, which is a highly favorable situation for the HER. Notably, we show that $\Delta G$ for Pt${}_3$Sn and Pd${}_3$Sn are just -0.066 and -0.092 eV, respectively, which are almost half of the value of Pt.

arXiv comment12 pages, 6 figures

References in corpus (12)

• Maximally-localized generalized Wannier functions for composite energy bands
• Topological Insulators in Three Dimensions
• WannierTools: An open-source software package for novel topological materials
• Maximally-localized Wannier functions for entangled energy bands
• Wannier90 as a community code: new features and applications
• Chemical Principles of Topological Semimetals
• CO Oxidation Facilitated by Robust Surface States on Au-Covered Topological Insulators
• Topological Dirac Nodal Lines and Surface Charges in fcc Alkaline Earth Metals
• Topological nodal line states and a potential catalyst of hydrogen evolution in the TiSi family
• Electrides as a New Platform of Topological Materials
• Topological semimetals studied by ab initio calculations
• Coexistence of Triple Nodal Points, Nodal Links, and Unusual Flat Bands in intermetallic $\mathcal{A}$Pd${}_3$ ($\mathcal{A}$=Pb, Sn)