Photocatalytic Water Splitting Using Layered Zirconium Chloride Nitride
Photocatalytic Water Splitting Using Layered Zirconium Chloride Nitride
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DOI：
10.1021/acs.jpcc.2c07564
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发表时间：
2023-02
期刊：
影响因子：
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通讯作者：
Satsuki Tomatsu;Kazuto Hatakeyama;Tomoki Tokudome;Chu‐Wei Hsu;M. Koinuma;S. Ida
中科院分区：
文献类型：
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作者：
Satsuki Tomatsu;Kazuto Hatakeyama;Tomoki Tokudome;Chu‐Wei Hsu;M. Koinuma;S. Ida
β-ZrNCl超导电性和原子厚度范围内较高的光热转换效率引起了人们的关注。虽然价带最大值(VBM)和导带最小值(CBM)的位置还没有从实验上得到，但带隙(2.6 eV)已经被确定为吸收可见光。密度泛函理论(DFT)计算还表明，单层ZrNCl的电子迁移率很高，载流子密度相对较低。这些物理性质表明，β-ZrNCl光催化剂可以作为一种新型的混合阴离子光催化剂(N-Cl体系)。本文研究了β-ZrNCl光催化剂的能带结构及其光催化分解水的活性。CBM和VBM分别为−0.84V和+1.69V(Vs NHE)。在可见光(λ=450nm光)照射下，在牺牲空穴和电子清除剂的存在下，产生了H_2和O_2。这些结果表明，β-ZrNCl体系是一种可见光驱动的光催化剂，能够分解水。
β-ZrNCl has attracted attention because of its superconductivity and high photothermal conversion efficiency in atomic thickness. Although the positions of the valence band maximum (VBM) and the conduction band minimum (CBM) have not been experimentally obtained, the bandgap (2.6 eV) has already been confirmed to absorb visible light. Density functional theory (DFT) calculations also show that the electron mobility of single-layer ZrNCl is very high and the carrier density is relatively low. These physical properties indicate that β-ZrNCl can be a candidate material as a new mixed anion photocatalyst (N–Cl system). Here, we investigated the band structure of β-ZrNCl and the photocatalytic activity for water splitting. The CBM and VBM were estimated to be −0.84 and +1.69 V (vs NHE), respectively. H2and O2were evolved in the presence of sacrificial hole and electron scavengers under visible-light irradiation (λ = 450 nm). These results indicate that the β-ZrNCl system functions as a visible-light-driven photocatalyst capable of water splitting.