光催化
分解水
钙钛矿(结构)
可见光谱
带隙
材料科学
吸收(声学)
激子
阳极
光催化分解水
化学物理
光化学
纳米技术
光电子学
催化作用
化学
结晶学
物理化学
物理
凝聚态物理
生物化学
电极
复合材料
作者
Sajad Bazrafshan,Jiangang He,S. Shahab Naghavi
标识
DOI:10.1021/acs.jpcc.2c08568
摘要
Realizing green hydrogen generation is contingent on developing low-cost, ecofriendly, and viable photocatalysts for water splitting. Using first-principles screening, we filtered out several Ba-based double perovskites (i.e., Ba2BB′O6) that are desired for such applications. Detailed chemical and electronic structure analyses reveal that all of the studied double perovskites, despite their disparate compositions, fall into five classes, depending on the orbital occupancy of the B and B′ cations. Of the five different classes, class I with the B = B′ = d10s0 electronic configuration has proper band gap ranges (1.4–2.8 eV) and significant optical absorption coefficients, making them viable photocatalysts for visible-light-driven one- and two-photon water-splitting reactions. Among the materials examined, Ba2AgIO6, Ba2CdTeO6, Ba2InSbO6, and Ba2BiSbO6, the only class V materials, stand out for their favorable optical absorptions and low exciton binding energies. The other classes include perovskites with large band gaps (>3 eV) that are suggested as transparent anode and cathode shields to protect photocatalysts from corrosion. Our findings provide valuable insights into exploring a rich family of nontoxic, highly effective Ba-based double perovskites for photocatalytic water-splitting applications.
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