Daylight-driven photocatalysts have attracted much attention in the context of "green" technology. Although various active materials have been reported and their applications are rapidly increasing, many are discovered after enormous experimental efforts. Herein the discovery of a novel oxide photocatalyst, β-SnMoO4, is demonstrated via a rational search of 3483 known and hypothetical compounds with various compositions and structures over the whole range of SnO-MO q/2 (M: Ti, Zr, and Hf (q = 4); V, Nb, and Ta (q = 5); Cr, Mo, and W (q = 6)) pseudobinary systems. Screening using thermodynamic stability, band gap, and band-edge positions by density functional theory calculations identifies β-SnMoO4 as a potential target. Then a low temperature route is used to successfully synthesize the novel crystal, which is confirmed by X-ray powder diffraction and Mössbauer spectroscopy. β-SnMoO4 is active for the photocatalytic decomposition of a methylene blue solution under daylight and its activity is comparable to a known photocatalyst, β-SnWO4.
Keywords: divalent tin oxides; first‐principles calculations; high‐throughput screening; low temperature synthesis; photocatalysts.