异质结
堆积
范德瓦尔斯力
光催化
材料科学
石墨烯
分解水
光催化分解水
吸收(声学)
带隙
电子
光电子学
凝聚态物理
化学物理
纳米技术
化学
物理
分子
生物化学
复合材料
催化作用
有机化学
量子力学
作者
Keat Hoe Yeoh,Khian-Hooi Chew,Tiem Leong Yoon,Yee Hui Robin Chang,Duu Sheng Ong
摘要
Based on first-principles calculations, we propose a new two-dimensional (2D) van der Waals (vdW) heterostructure that can be used as a photocatalyst for water splitting. The heterostructure consists of vertically stacked 2D NbSe2H and graphene-like ZnO (g-ZnO). Depending on the stacking orders, we identified two configurations that have high binding energies with an energy band gap of >2.6 eV. These 2D systems form a type-II heterostructure which enables the separation of photoexcited electrons and holes. The presence of a strong electrostatic potential difference across the 2D NbSe2H and g-ZnO interface is expected to suppress the electron-hole recombination leading to an enhancement in the efficiency of the photocatalytic activity. Our study also shows that the 2D NbSe2H/g-ZnO vdW heterostructure has good thermodynamic properties for water splitting. Furthermore, the optical absorption of the 2D NbSe2H/g-ZnO vdW heterostructure extends into the visible light region. Our results suggest that the 2D NbSe2H/g-ZnO vdW heterostructure is a promising photocatalytic material for water splitting.
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