Improved photocatalytic performance of double-walled TeSi nanotubes: A hybrid density functional calculation

IF 2.9 3区化学 Q3 CHEMISTRY, PHYSICAL

Physical Chemistry Chemical Physics Pub Date : 2025-04-29 DOI:10.1039/d5cp00086f

Xuan Hui, Hongyu Song, Yingtao Zhu, Long Zhang, Huanyu Zhao, Weijun Cao

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引用次数: 0

Abstract

The geometric and electronic structures of TeSi nanotubes were examined using the HSE06 method with Gaussian basis set. Single-walled (SW) and double-walled (DW) TeSi NTs with (n,n) and (n,n)@(2n,2n) chiralities were investigated for photocatalytic performance. SWNTs exhibit an indirect band gap (~2.55 eV) and improved solar-to-hydrogen (STH) efficiency (3.68%-4.87%) compared to single-layered TeSi (2.41%). Moreover, strain engineering and heterostructures were used to boost efficiency of photocatalytic H2O splitting. For strain engineering, our findings indicate that uniaxial strain modifies the band gap, with the (30,30) SWNT reaching a 1.72 eV minimum under -5% strain, while STH conversion efficiency enhances through the compressive strain. For heterostructure NTs, the STH conversion efficiency was 10.29-15.13%, and the DWNTs showed type II band structure features with smaller band gaps than SW ones. Additionally, the larger-diameter DWNTs displayed promising band edge locations for photocatalytic hydrolysis redox potential with pH ranging from 0 to 7. These findings explain the mechanism about enhanced photocatalytic performance of DWNTs over SWNTs.

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改进的双壁TeSi纳米管光催化性能：混合密度泛函计算

采用高斯基集HSE06方法对TeSi纳米管的几何结构和电子结构进行了表征。研究了手性分别为（n,n）和（n,n）@（2n,2n）的单壁（SW）和双壁（DW） TeSi NTs的光催化性能。与单层TeSi（2.41%）相比，SWNTs具有间接带隙（~2.55 eV）和更高的太阳能制氢效率（3.68% ~ 4.87%）。此外，利用应变工程和异质结构提高光催化裂解效率。对于应变工程，我们的研究结果表明，单轴应变改变了带隙，（30,30）SWNT在-5%应变下达到1.72 eV的最小值，而压缩应变提高了STH转换效率。异质结构纳米碳管的STH转换效率为10.29 ~ 15.13%，具有比SW纳米碳管更小带隙的II型能带结构特征。此外，当pH值在0 ~ 7范围内时，直径较大的纳米碳纳米管显示出良好的光催化水解氧化还原电位带边缘位置。这些发现解释了小碳纳米管比单壁碳纳米管光催化性能增强的机理。

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来源期刊

Physical Chemistry Chemical Physics 化学-物理：原子、分子和化学物理

CiteScore

5.50

自引率

9.10%

发文量

2675

审稿时长

2.0 months

期刊介绍： Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.