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首页> 外文期刊>Advanced Functional Materials >Why Tin-Doping Enhances the Efficiency of Hematite Photoanodes for Water Splitting-The Full Picture
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Why Tin-Doping Enhances the Efficiency of Hematite Photoanodes for Water Splitting-The Full Picture

机译：掺锡为何能提高赤铁矿光阳极分解水的效率-全图

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摘要

The beneficial effects of Sn(IV) as a dopant in ultrathin hematite (alpha-Fe2O3) photoanodes for water oxidation are examined. Different Sn concentration profiles are prepared by alternating atomic layer deposition of Fe2O3 and SnOx. Combined data from spectrophotometry and intensity-modulated photocurrent spectroscopy yields the individual process efficiencies for light harvesting, charge separation, and charge transfer. The best performing photoanodes are Sn-doped both on the surface and in the subsurface region and benefit from enhanced charge separation and transfer. Sn-doping throughout the bulk of the hematite photoanode causes segregation at the grain boundaries and hence a lower overall efficiency. Fe2O3 (0001) and (1126) terminations, shown to be dominant by microstructural analysis, are investigated by density functional theory (DFT) calculations. The energetics of surface intermediates during the oxygen evolution reaction (OER) reveal that while Sn-doping decreases the overpotential on the (0001) surface, the Fe2O3 (1126) orientation shows one of the lowest overpotentials reported for hematite so far. Electronic structure calculations demonstrate that Sn-doping on the surface also enhances the charge transfer efficiency by elimination of surface hole trap states (passivation) and that subsurface Sn-doping introduces a gradient of the band edges that reinforces the band bending at the semiconductor/electrolyte interface and thus boosts charge separation.
机译：研究了Sn（IV）作为超薄赤铁矿（α-Fe2O3）光阳极中掺杂剂对水氧化的有益作用。通过交替沉积Fe2O3和SnOx的原子层来制备不同的Sn浓度曲线。分光光度法和强度调制的光电流光谱法的组合数据产生了光收集，电荷分离和电荷转移的各个过程效率。表现最佳的光电阳极在表面和亚表面区域均掺杂有Sn，并受益于增强的电荷分离和转移。在整个赤铁矿光电阳极中掺杂锡会导致晶界偏析，从而降低整体效率。 Fe2O3（0001）和（1126）的末端（通过微观结构分析显示为主要成分）通过密度泛函理论（DFT）计算进行了研究。氧气逸出反应（OER）过程中表面中间体的高能能表明，尽管Sn掺杂降低了（0001）表面的超电势，但Fe2O3（1126）取向显示了迄今为止赤铁矿中最低的超电势之一。电子结构计算表明，表面上的Sn掺杂还可通过消除表面空穴陷阱状态（钝化）来提高电荷转移效率，并且次表面Sn掺杂会引入能带边缘的梯度，从而增强半导体/电解质处的能带弯曲。界面，从而促进电荷分离。

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  • 来源
    《Advanced Functional Materials》 |2018年第52期|1804472.1-1804472.10|共10页
  • 作者

    Hufnagel Alexander G.; Hajiyani Hamidreza; Zhang Siyuan; Li Tong; Kasian Olga; Gault Baptiste; Breitbach Benjamin; Bein Thomas; Fattakhova-Rohlfing Dina; Scheu Christina; Pentcheva Rossitza;

  • 作者单位

    Univ Munich LMU, Dept Chem, Butenandtstr 5-13 E, D-81377 Munich, Germany|Univ Munich LMU, Ctr NanoSci CeNS, Butenandtstr 5-13 E, D-81377 Munich, Germany;

    Univ Duisburg Essen, Dept Phys, Lotharstr 1, D-47057 Duisburg, Germany|Univ Duisburg Essen, Ctr Nanointegrat CENIDE, Lotharstr 1, D-47057 Duisburg, Germany;

    Max Planck Inst Eisenforsch GmbH, Max Planck Str 1, D-40237 Dusseldorf, Germany;

    Max Planck Inst Eisenforsch GmbH, Max Planck Str 1, D-40237 Dusseldorf, Germany|Ruhr Univ Bochum, ZGH, Inst Mat, Univ Str 150, D-44780 Bochum, Germany;

    Max Planck Inst Eisenforsch GmbH, Max Planck Str 1, D-40237 Dusseldorf, Germany;

    Max Planck Inst Eisenforsch GmbH, Max Planck Str 1, D-40237 Dusseldorf, Germany;

    Max Planck Inst Eisenforsch GmbH, Max Planck Str 1, D-40237 Dusseldorf, Germany;

    Univ Munich LMU, Dept Chem, Butenandtstr 5-13 E, D-81377 Munich, Germany|Univ Munich LMU, Ctr NanoSci CeNS, Butenandtstr 5-13 E, D-81377 Munich, Germany;

    Univ Duisburg Essen, Ctr Nanointegrat CENIDE, Lotharstr 1, D-47057 Duisburg, Germany|Forschungszentrum Julich, Inst Energy & Climate Res IEK 1, Mat Synth & Proc, Wilhelm Johnen Str, D-52425 Julich, Germany|Univ Duisburg Essen, Dept Engn, D-47057 Duisburg, Germany;

    Max Planck Inst Eisenforsch GmbH, Max Planck Str 1, D-40237 Dusseldorf, Germany;

    Univ Duisburg Essen, Dept Phys, Lotharstr 1, D-47057 Duisburg, Germany|Univ Duisburg Essen, Ctr Nanointegrat CENIDE, Lotharstr 1, D-47057 Duisburg, Germany;

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  • 正文语种 eng
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  • 关键词

    atomic layer deposition; DFT calculations; hematite; oxygen evolution reaction; Sn-doping; water splitting;

    机译：原子层沉积;DFT计算;赤铁矿;析氧反应;Sn掺杂;水分解;

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