Epitaxial facet junctions on TiO2 single crystals for efficient photocatalytic water splitting†,Energy & Environmental Science

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Epitaxial facet junctions on TiO2 single crystals for efficient photocatalytic water splitting†
Energy & Environmental Science ( IF 32.4 ) Pub Date : 2018-04-03 00:00:00 , DOI: 10.1039/c7ee03482b
Ai-Yong Zhang _{1,

2,

3,

4,

5} , Wei-Yi Wang _{5,

6,

7,

8} , Jie-Jie Chen _{1,

2,

3,

4,

5} , Chang Liu _{1,

2,

3,

4,

5} , Qun-Xiang Li _{5,

6,

7,

8} , Xing Zhang _{1,

2,

3,

4,

5} , Wen-Wei Li _{1,

2,

3,

4,

5} , Yang Si _{1,

2,

3,

4,

5} , Han-Qing Yu _{1,

2,

3,

4,

5}

Affiliation

Metal oxide semiconductors with surface homojunctions characteristic of continuous band bending and well-defined epitaxial interfaces show amazing potential for photocatalytic applications. Herein, a new concept of facet junctions is proposed and validated according to the synergy between the co-exposed crystal facets of shape-tailored anatase TiO₂ single crystals. By considering the atomic and electronic interactions between the co-exposed facets, our density functional theory calculations reveal the existence of type-II band alignment between the co-exposed {001} and {101} facets. This band alignment results in in situ construction of a facet junction to allow built-in facet-mediated carrier transfer. The self-constructed {101}/{001} facet junction, due to the effective carrier separation between different exposed facets, exhibits a significantly enhanced quantum efficiency and catalytic performance in photochemical hydrogen generation compared to TiO₂ poly-crystals. These findings open a new horizon of facet junction-engineered nano-catalysts for more robust and efficient energy and environmental applications.

中文翻译：

TiO ₂单晶上的外延小平面结，可有效进行光催化水分解†

具有连续带弯曲和轮廓分明的外延界面的表面同质结特征的金属氧化物半导体在光催化应用中显示出惊人的潜力。在此，根据形状定制的锐钛矿型TiO ₂单晶共暴露的晶体面之间的协同作用，提出了一种新的面接合概念，并对其进行了验证。通过考虑共同暴露的小平面之间的原子和电子相互作用，我们的密度泛函理论计算揭示了共同暴露的{001}和{101}小平面之间存在II型能带对准。该带对齐导致原位构面连接的构造，以允许内置的构面介导的载体转移。与不同的TiO ₂多晶体相比，由于不同暴露小平面之间有效的载流子分离，自构{101} / {001}小平面结具有显着增强的量子效率和催化性能。这些发现为介面工程化的纳米催化剂开辟了新的视野，以实现更强大，更高效的能源和环境应用。

更新日期：2018-04-03

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