2026/06/30 by Luis Martinez-Gomez, Raphael F. Ribeiro
Physics and Astronomy · #physics.chem-ph #cond-mat.mtrl-sci
8 pages, 4 figures
arxiv created 2026/07/29 · arxiv updated 2026/07/31
Topological semimetals have been proposed as electrocatalytic platforms because their surface states can connect adsorbate bonding with interfacial charge and spin responses. Here we investigate hydrogen chemisorption on NbP(001) using density functional theory and Wannier-based analyses of surface spectra, chemical bonding, and current-induced spin polarization. Comparing calculations with and without spin--orbit coupling allows us to examine nodal-line-derived surface states and Weyl Fermi arcs on the same surface. Spin--orbit coupling leaves the adsorption thermodynamics essentially unchanged but reorganizes how hydrogen bonds with the Nb- and P-derived surface orbitals. The characteristic Fermi-arc branches persist after adsorption, with H-derived spectral weight appearing within the same near-Fermi-level surface manifold. Together, these results show that chemisorbed hydrogen participates in the spin-textured surface electronic response. The accompanying adsorbate-local current-induced spin polarization points toward opportunities to connect surface chemistry with electrically controlled spin phenomena in topological semimetals.