Anion-Doped NaTaO3 for Visible Light Photocatalysis

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• 作者：Baochang Wang ; Pushkar D. Kanhere ; Zhong Chen ; Jawad Nisar ; Biswarup Pathak ; Rajeev Ahuja
• 刊名：Journal of Physical Chemistry C
• 出版年：2013
• 出版时间：November 7, 2013
• 年：2013
• 卷：117
• 期：44
• 页码：22518-22524
• 全文大小：404K
• 年卷期：v.117,no.44(November 7, 2013)
• ISSN：1932-7455

文摘

In this paper, we have employed DFT and HSE06 methods to study the doping effects on the NaTaO₃ photocatalyst. N, S, C, and P monodoping and N鈥揘, C鈥揝, P鈥揚, and N鈥揚 codoping have been studied. The redopants鈥?formation energies have been calculated, and we find S monodoping is energetically more favorable than any other elemental doping. The mechanism of anion doping on the electronic properties of NaTaO₃ is discussed. We find the band gap reduces significantly if we dope with anionic elements whose p orbital energy is higher than the O 2p orbitals. N and S can shift the valence band edge upward without losing the ability to split water into H₂ and O₂. Double-hole-mediated codoping can decrease the band gap significantly. On the basis of our calculations, codoping with N鈥揘, C鈥揝, and P鈥揚 could absorb visible light. However, they can only decompose water into H₂ when the valence band edge is above the water oxidation level.