The Pb substitution effect was investigated experimentally and theoretically on the crystal structure of BaSnO3 and on the photo-oxidation activity of H2O. The chemically doped Pb in BaSnO3 induced a concentration-dependent redshift of the experimental band gap (BG). The BaPb0.8Sn0.2O3 system produced 32μmolh of O2 under λ420nm photons, but no O2 for BaSnO3. The DFT calculations of BaPbxSn1xO3(x=0,0.5,1) by using generalized approximation, implying the BG alteration and the photocatalytic activity of BaPbxSn1xO3, are due to the induced Pb 6s orbital in the BG of BaSnO3. Thus Pb modified the insulating nature of BaSnO3 to semiconducting and semimetallic.

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