Chemically Selective Alternatives to Photoferroelectrics for Polarization-Enhanced Photocatalysis: The Untapped Potential of Hybrid Inorganic Nanotubes.
Chemically Selective Alternatives to Photoferroelectrics for Polarization-Enhanced Photocatalysis: The Untapped Potential of Hybrid Inorganic Nanotubes.
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DOI：
10.1002/advs.201600153
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发表时间：
2017-02
期刊：
影响因子：
--
通讯作者：
Teobaldi G
中科院分区：
文献类型：
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作者：
Elliott JD;Poli E;Scivetti I;Ratcliff LE;Andrinopoulos L;Dziedzic J;Hine ND;Mostofi AA;Skylaris CK;Haynes PD;Teobaldi G
甲基化伊毛戈兰纳米管（NT）的线性标度密度泛函理论模拟阐明了壁极化，能带分离，电荷转移激发和NT腔内外的可调静电之间的相互作用。结果表明，将极化增强的选择性分离和化学分离集成到一个整体的无偶极材料中应该是可能的。提出了增加NT极化以最大限度地增强电子-空穴分离的策略。
Linear‐scaling density functional theory simulation of methylated imogolite nanotubes (NTs) elucidates the interplay between wall‐polarization, bands separation, charge‐transfer excitation, and tunable electrostatics inside and outside the NT‐cavity. The results suggest that integration of polarization‐enhanced selective photocatalysis and chemical separation into one overall dipole‐free material should be possible. Strategies are proposed to increase the NT polarization for maximally enhanced electron–hole separation.