Abstract The formation of various structural V–Ti–O intermixed oxide monolayers on the rutile TiO2(011) substrates have been observed in experiments. The atomic structures and formation mechanism of them are still unclear. To this end, a global search of V–Ti–O ordered structures on rutile TiO2(011) surface is performed based on the evolutionary method. Nine energetically stable or metastable structures of different compositions are predicted, which can be considered as V-doping in different type of 2 × 1 reconstruction of rutile TiO2 (011) surface. The calculated electronic structures indicate that the V atoms in most structures are not fully oxidized and introduce localized impurity states in the band gap. The oxidation states of the V atoms and surface Ti atoms are determined. The stabilization regions of them are determined based on the calculated surface energies. Our results are instructive for the experimental synthesis of different structural V–Ti–O monolayers, and significant for deep understanding of the photo- or electro-catalytic properties of them.

中文翻译：

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通过广泛的结构搜索预测金红石 TiO2 (011) 基材上 V-Ti-O 混合氧化物单层的原子结构

摘要 在实验中已经观察到在金红石 TiO2(011) 基底上形成了各种结构的 V-Ti-O 混合氧化物单层。它们的原子结构和形成机制尚不清楚。为此，基于进化方法对金红石 TiO2(011) 表面上的 V-Ti-O 有序结构进行了全局搜索。预测了九种不同成分的能量稳定或亚稳态结构，可以将其视为不同类型的金红石 TiO2 (011) 表面 2×1 重构中的 V 掺杂。计算出的电子结构表明，大多数结构中的 V 原子没有完全氧化并在带隙中引入局部杂质态。确定 V 原子和表面 Ti 原子的氧化态。它们的稳定区域是根据计算出的表面能确定的。我们的结果对不同结构的 V-Ti-O 单层的实验合成具有指导意义，并且对于深入理解它们的光催化或电催化性能具有重要意义。