Highly Efficient Photocatalytic Water Splitting over Edge-Modified Phosphorene Nanoribbons
Highly Efficient Photocatalytic Water Splitting over Edge-Modified Phosphorene Nanoribbons
复制标题
边缘修饰的磷纳米带高效光催化分解水
DOI：
10.1021/jacs.7b08474
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发表时间：
2017-11-01
影响因子：
15
通讯作者：
Yang, Jinlong
中科院分区：
文献类型：
--
作者：
Hu, Wei;Lin, Lin;Yang, Jinlong
Two-dimensional phosphorene with desirable optoelectronic properties (ideal band gap, high carrier mobility, and strong visible light absorption) is a promising metal-free photocatalyst for water splitting. However, the band edge positions of the valence band maximum (VBM) and conduction band maximum (CBM) of phosphorene are higher than the redox potentials in photocatalytic water splitting reactions. Thus, phosphorene can only be used as the photocathode for hydrogen evolution reaction as a low-efficiency visible-light-driven photocatalyst for hydrogen production in solar water splitting cells. Here, we propose a new mechanism to improve the photocatalytic efficiency of phosphorene nanoribbons (PNRs) by modifying their edges for full reactions in photocatalytic water splitting. By employing first-principles density functional theory calculations, we find that pseudohalogen (CN and OCN) passivated PNRs not only show desired VBM and CBM band edge positions induced by edge electric dipole layer, but also possess intrinsic optoelectronic properties of phosphorene, for both water oxidation and hydrogen reduction in photocatalytic water splitting without using extra energy. Furthermore, our calculations also predict that the maximum energy conversion efficiency of heterojunction solar cells consisting of different edge-modified PNRs can be as high as 20% for photocatalytic water splitting.
