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在能源危机与环境污染的双重挑战下, 光催化分解水制氢技术因其绿色可持续特性成为清洁能源领域的研究热点. 纤维红磷(FRP)作为一种新型准一维半导体材料, 凭借其适中的带隙、高载流子迁移率及优异的空气稳定性, 展现出显著的光催化析氢潜力. 基于第一性原理计算, 本文系统探究了一系列非金属元素X (X = B, C, N, O, Si, S, As和Se)掺杂对单层FRP电子结构及催化性能的调控机制. 结果表明, 杂质X能有效提升单层FRP的析氢反应(HER)活性. 其中, 4种掺杂体系(S掺杂位点1、B掺杂位点1/2/5)表现出优异的HER催化活性. 尤其是B掺杂位点2体系, 具有最理想的氢吸附自由能, 其过电位与贵金属Pt催化剂相当. 电子结构分析发现, HER催化活性的增强与吸附位点X pz带中心的下移密切相关, 氢吸附自由能与X pz带中心呈现正相关性, 表明X pz带中心可作为调控HER活性的关键电子描述符. 杂化泛函计算进一步证实, B掺杂体系的带边位置能够横跨水的氧化还原电势两侧, 且光吸收范围覆盖可见光区域, 表明了该体系在光催化全解水应用中的热力学可行性与光谱响应优势. 该研究为基于非金属掺杂策略设计高效非金属基光催化材料提供了重要理论指导.Under the dual challenges of the energy crisis and environmental pollution, the technology of photocatalytic water splitting for hydrogen production has become a research hotspot for clean energy due to its green and sustainable characteristics. Fibrous red phosphorus (FRP), as a novel quasi-one-dimensional semiconductor material, exhibits remarkable photocatalytic hydrogen evolution potential because of its moderate bandgap, high carrier mobility, and excellent air stability. Based on the first-principles calculations, the regulatory mechanisms of electronic structure and catalytic performance of single-layer FRP doped by a series of non-metallic elements X (X = B, C, N, O, Si, S, As, and Se) are systematically investigated in this work. The results show that the element X can effectively enhance the hydrogen evolution reaction (HER) activity of single-layer FRP. Among those doped systems, four specific systems (S-doped at site 1, B-doped at sites 1/2/5) exhibit excellent catalytic activity for HER. Especially, the B-doped system at site 2 has the most ideal free energy of hydrogen adsorption (ΔGH*), and its overpotential (η = –0.074 V) is comparable to that of the noble metal Pt catalyst. The analysis of the electronic structure indicates that the enhancement of the HER catalytic activity is closely related to the downward shift of the X pz-band center at the adsorption site. There is a direct proportional relationship between ΔGH* and the X pz-band center (R2 ≥ 0.78), indicating that the X pz-band center can serve as a key electronic descriptor for regulating the HER activity. Further verification by calculations using the HSE06 hybrid functional shows that the band edge positions of the B-doped system can span both sides of the redox potential of water, and the light absorption range covers the visible light region, indicating the thermodynamic feasibility and spectral response advantages of this system in the application of photocatalytic overall water splitting. This study provides important theoretical guidance for designing efficient FRP-based photocatalytic materials based on the non-metallic doping strategy.
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Keywords:
- fibrous red phosphorene /
- doping /
- photocatalysis /
- first principles
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图 1 GGA-PBE泛函计算得到的单层FRP的(a)优化结构俯视图和侧视图, 其中数字1—6表示H吸附的顶位, 7表示H吸附的空心位, 8和9为H吸附的桥位; (b)能带结构和态密度; (c)析氢反应的吉布斯自由能图; (d)第一布里渊区
Fig. 1. (a) Top and side views of the optimized structure, where the numbers 1–6 represent the top sites for hydrogen adsorption, 7 represents the hollow site for hydrogen adsorption, and 8 and 9 are the bridge sites for hydrogen adsorption; (b) band structure and density of states; (c) Gibbs free energy illustration of hydrogen evolution reaction (HER); (d) the first Brillouin zone of FRP monolayer at the GGA-PBE level.
图 2 GGA-PBE泛函计算得到的X掺杂单层FRP的(a)缺陷形成能和(b)氢吸附能
Fig. 2. At the GGA-PBE level, the calculated (a) defect formation energies and (b) hydrogen adsorption energies of X-doped FRP monolayer.
图 3 GGA-PBE泛函计算得到的掺杂体系在不同掺杂位点下的ΔGH*计算结果 (a)位点1; (b)位点2; (c)位点3; (d)位点4; (e)位点5; (f)位点6
Fig. 3. At the GGA-PBE level, the calculated ΔGH* results of the doped systems at different doping sites: (a) Site 1; (b) site 2; (c) site 3; (d) site 4; (e) site 5; (f) site 6.
图 4 GGA-PBE泛函计算得到的掺杂体系在不同掺杂位点下的ΔGH* 与X pz带中心的相关性 (a)位点1; (b)位点2; (c)位点3; (d)位点4; (e)位点5; (f)位点6
Fig. 4. At the GGA-PBE level, the ΔGH* as a function of the X pz band center at different doping sites: (a) Site 1; (b) site 2; (c) site 3; (d) site 4; (e) site 5; (f) site 6.
图 5 GGA-PBE泛函计算得到的掺杂体系在位点1下的投影能带结构图 (a) B掺杂; (b) N掺杂; (c) O掺杂; (d) S掺杂; (e) As掺杂; (f) Se掺杂, 其中蓝色方形的大小代表X p轨道的权重
Fig. 5. At the GGA-PBE level, orbital-resolved energy band structures of the doped systems at site 1: (a) B doping; (b) N doping; (c) O doping; (d) S doping; (e) As doping; (f) Se doping, the size of the blue square represents the weight of the X p orbital projection.
图 6 GGA-PBE泛函计算得到的掺杂体系在位点1下的态密度图 (a) B掺杂; (b) N掺杂; (c) O掺杂; (d) S掺杂; (e) As掺杂; (f) Se掺杂
Fig. 6. At the GGA-PBE level, the density of states of the doped systems for doped system at site 1: (a) B doping; (b) N doping; (c) O doping; (d) S doping; (e) As doping; (d) Se doping.
图 7 GGA-PBE泛函计算得到的氢吸附于活性位点1时掺杂体系的投影态密度图
Fig. 7. At the GGA-PBE level, the projected DOS of an H atom adsorbed on the active site 1 of the doped systems.
图 8 (a) GGA-PBE泛函计算得到的氢分别吸附于活性位点3、位点2和位点6时掺杂体系的投影态密度图; (b) 掺杂体系与吸附物H (Ads.)之间成键的示意图
Fig. 8. (a) At the GGA-PBE level, the projected DOS of an H atom adsorbed on the active site 3, site 2, and site 6 of the doped systems; (b) schematic illustration of bond formation between the doped systems and the adsorbate H (Ads.).
图 9 GGA-PBE泛函计算得到的过电位随ΔGH*变化的火山曲线图, 插图为–0.25—0.25 eV区间内过电势与ΔGH*关系放大图
Fig. 9. At the GGA-PBE level, the volcano curves of overpotential as functions of ΔGH* for all the doped systems, the inset represents the magnification of overpotential as functions of ΔGH* in the range of –0.25–0.25 eV.
图 10 HSE06杂化泛函计算得到的火山顶4种掺杂体系与单层磷烯(FRP, VP[55]和BP[56])、单层二硫化物(SnS2[55]和MoS2[57])、单层g-C3N4[58]及BiVO4(001)[56]表面的导带和价带的带边位置与水分解氧化还原电位的相对关系, 图中灰色区域表示杂质带
Fig. 10. At the HSE06 level, the conduction and valence band edge positions and the redox potential of water splitting of the four doped systems at the volcano peak, single-layer phosphorene (FRP, VP[55], and BP[56]), single-layer disulfides (SnS2[55] and MoS2[57]), single-layer g-C3N4[58], and BiVO4 (001)[56] surface. The gray area represents the impurity band.
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Google Scholar
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