Structural, mechanical, electronic and optical properties of N-decorated single-walled silicon carbide nanotube photocatalyst for hydrogen evolution via water splitting: a DFT study

IF 7.4 3区材料科学 Q1 MATERIALS SCIENCE, MULTIDISCIPLINARY

Science and Technology of Advanced Materials Pub Date : 2023-11-06 DOI:10.1080/14686996.2023.2271912

Yahaya Saadu Itas, Razif Razali, Salisu Tata, Mohammed Kolo, Hamid Osman, Abubakr M. Idris, Mayeen Uddin Khandaker

{"title":"Structural, mechanical, electronic and optical properties of N-decorated single-walled silicon carbide nanotube photocatalyst for hydrogen evolution via water splitting: a DFT study","authors":"Yahaya Saadu Itas, Razif Razali, Salisu Tata, Mohammed Kolo, Hamid Osman, Abubakr M. Idris, Mayeen Uddin Khandaker","doi":"10.1080/14686996.2023.2271912","DOIUrl":null,"url":null,"abstract":"This work investigated the fundamental photocatalytic properties of nitrogen-doped single-walled silicon carbide nanotubes (N-doped SWSiCNTs) for hydrogen evolution for the first time. Investigations of the structural, mechanical, electronic, and optical properties of the studied systems were carried out using popular density functional theory implemented in quantum ESPRESSO and Yambo codes. Analysis of the structural properties revealed high mechanical stability with the 3.6% and 7.4% N-doped SWSiCNT. The calculated band gap of the N-doped SWSiCNT with 3.6% demonstrated a value of 2.56 eV which is within the photocatalytic range of 2.3 eV – 2.8 eV. The hydrogen evolution reaction (HER) and oxygen evolution reaction (OER) potentials of the 3.6% N-doped SWSiCNT also showed good agreement with previous theoretical data. The studied material showed the best photocatalytic performance in both parallel and perpendicular directions by absorbing photons in the visible region. Therefore, the observed structural, mechanical, electronic and optical behaviors demonstrated by the 3.6% N-doped SWSiCNT exposed it as a better photocatalyst for hydrogen production under visible light.","PeriodicalId":21588,"journal":{"name":"Science and Technology of Advanced Materials","volume":"10 1","pages":"0"},"PeriodicalIF":7.4000,"publicationDate":"2023-11-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Science and Technology of Advanced Materials","FirstCategoryId":"1085","ListUrlMain":"https://doi.org/10.1080/14686996.2023.2271912","RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q1","JCRName":"MATERIALS SCIENCE, MULTIDISCIPLINARY","Score":null,"Total":0}

引用次数: 0

Abstract

This work investigated the fundamental photocatalytic properties of nitrogen-doped single-walled silicon carbide nanotubes (N-doped SWSiCNTs) for hydrogen evolution for the first time. Investigations of the structural, mechanical, electronic, and optical properties of the studied systems were carried out using popular density functional theory implemented in quantum ESPRESSO and Yambo codes. Analysis of the structural properties revealed high mechanical stability with the 3.6% and 7.4% N-doped SWSiCNT. The calculated band gap of the N-doped SWSiCNT with 3.6% demonstrated a value of 2.56 eV which is within the photocatalytic range of 2.3 eV – 2.8 eV. The hydrogen evolution reaction (HER) and oxygen evolution reaction (OER) potentials of the 3.6% N-doped SWSiCNT also showed good agreement with previous theoretical data. The studied material showed the best photocatalytic performance in both parallel and perpendicular directions by absorbing photons in the visible region. Therefore, the observed structural, mechanical, electronic and optical behaviors demonstrated by the 3.6% N-doped SWSiCNT exposed it as a better photocatalyst for hydrogen production under visible light.

查看原文本刊更多论文

氮修饰单壁碳化硅纳米管光催化剂水裂解析氢的结构、机械、电子和光学性质:DFT研究

本文首次研究了氮掺杂单壁碳化硅纳米管(n掺杂SWSiCNTs)析氢的基本光催化性能。利用在量子ESPRESSO和Yambo代码中实现的流行密度泛函理论，对所研究系统的结构、机械、电子和光学性质进行了研究。结构性能分析表明，掺氮3.6%和7.4%的SWSiCNT具有较高的机械稳定性。计算出掺氮3.6%的SWSiCNT的带隙为2.56 eV，在2.3 eV ~ 2.8 eV的光催化范围内。3.6% n掺杂SWSiCNT的析氢反应(HER)和析氧反应(OER)电位也与先前的理论数据吻合良好。所研究的材料在平行和垂直方向上都表现出最好的光催化性能，吸收可见光区的光子。因此，观察到的3.6% n掺杂SWSiCNT的结构、力学、电子和光学行为表明，它在可见光下是一种更好的产氢光催化剂。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

求助全文

约1分钟内获得全文求助全文

来源期刊

Science and Technology of Advanced Materials 工程技术-材料科学：综合

CiteScore

10.60

自引率

3.60%

发文量

审稿时长

4.8 months

期刊介绍： Science and Technology of Advanced Materials (STAM) is a leading open access, international journal for outstanding research articles across all aspects of materials science. Our audience is the international community across the disciplines of materials science, physics, chemistry, biology as well as engineering. The journal covers a broad spectrum of topics including functional and structural materials, synthesis and processing, theoretical analyses, characterization and properties of materials. Emphasis is placed on the interdisciplinary nature of materials science and issues at the forefront of the field, such as energy and environmental issues, as well as medical and bioengineering applications. Of particular interest are research papers on the following topics: Materials informatics and materials genomics Materials for 3D printing and additive manufacturing Nanostructured/nanoscale materials and nanodevices Bio-inspired, biomedical, and biological materials; nanomedicine, and novel technologies for clinical and medical applications Materials for energy and environment, next-generation photovoltaics, and green technologies Advanced structural materials, materials for extreme conditions.