Spin-polarized p-block Antimony/Bismuth Single-atom Catalysts on Defect-free Rutile TiO2(110) Substrate for High-efficient CO Oxidation

Developing high-loading spin-polarized p-block-element-based single-atom catalysts (p-SACs) upon defect-free substrates for various chemical reactions wherein spin selection matters is generally considered a formidable challenge because of the difficulty of creating high densities of underpinning stable defects and the delocalized electronic features of p-block elements. Here our first-principles calculations establish that the defect-free rutile TiO