Possibility of gallium sulfide nanoflakes for detection and adsorption of O2 and H2O: A DFT and thermodynamic perspective

IF 3 3区化学 Q3 CHEMISTRY, PHYSICAL

Computational and Theoretical Chemistry Pub Date : 2025-04-08 DOI:10.1016/j.comptc.2025.115231

Jyoti Rai , Kuldeep Kumar , Mukesh Kumar Verma , Munish Sharma

{"title":"Possibility of gallium sulfide nanoflakes for detection and adsorption of O2 and H2O: A DFT and thermodynamic perspective","authors":"Jyoti Rai , Kuldeep Kumar , Mukesh Kumar Verma , Munish Sharma","doi":"10.1016/j.comptc.2025.115231","DOIUrl":null,"url":null,"abstract":"<div><div>In this study, environmental oxygen and water interaction-driven electronic and thermodynamic properties of pristine and hydrogenated gallium sulfide nanoflakes (GaS-NF) in armchair (AC) and zigzag (ZZ) configurations have been reported. The hydrogenation increases the interaction between GaS nanoflakes, particularly in the zigzag (ZZ) configuration, and the molecules, suggesting enhanced electronic sensitivity in hydrogenated nanoflakes. The ZZ configuration, particularly in the hydrogenated state, shows pronounced reactivity with O<sub>2</sub>, maintaining physisorption, as evidenced by the appearance of a prominent O(2p) peak in the density of states analysis. The oxygen interaction increases the quantum capacitance value up to 250 μF/cm<sup>2</sup> and 200 μF/cm<sup>2</sup> in zigzag pristine and hydrogenated nanoflake, respectively. Scanning tunneling microscopy (STM) reveals more pronounced electronic localization at the edges. Thermodynamic analysis indicates high adsorption probabilities for both O<sub>2</sub> and H<sub>2</sub>O at low temperatures and pressures, with the ZZ configuration being suitable for oxygen detection and the AC configuration for humidity sensing and water filtration applications.</div></div>","PeriodicalId":284,"journal":{"name":"Computational and Theoretical Chemistry","volume":"1248 ","pages":"Article 115231"},"PeriodicalIF":3.0000,"publicationDate":"2025-04-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Computational and Theoretical Chemistry","FirstCategoryId":"92","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S2210271X25001677","RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q3","JCRName":"CHEMISTRY, PHYSICAL","Score":null,"Total":0}

引用次数: 0

Abstract

In this study, environmental oxygen and water interaction-driven electronic and thermodynamic properties of pristine and hydrogenated gallium sulfide nanoflakes (GaS-NF) in armchair (AC) and zigzag (ZZ) configurations have been reported. The hydrogenation increases the interaction between GaS nanoflakes, particularly in the zigzag (ZZ) configuration, and the molecules, suggesting enhanced electronic sensitivity in hydrogenated nanoflakes. The ZZ configuration, particularly in the hydrogenated state, shows pronounced reactivity with O₂, maintaining physisorption, as evidenced by the appearance of a prominent O(2p) peak in the density of states analysis. The oxygen interaction increases the quantum capacitance value up to 250 μF/cm² and 200 μF/cm² in zigzag pristine and hydrogenated nanoflake, respectively. Scanning tunneling microscopy (STM) reveals more pronounced electronic localization at the edges. Thermodynamic analysis indicates high adsorption probabilities for both O₂ and H₂O at low temperatures and pressures, with the ZZ configuration being suitable for oxygen detection and the AC configuration for humidity sensing and water filtration applications.

Abstract Image

查看原文本刊更多论文

硫化镓纳米片检测和吸附O2和H2O的可能性：DFT和热力学观点

本研究报告了原始和氢化硫化镓纳米片（GaS-NF）臂型（AC）和之字形（ZZ）构型的环境氧和水相互作用驱动的电子和热力学性质。氢化增加了硫化镓纳米片（尤其是之字形（ZZ）构型）与分子之间的相互作用，表明氢化纳米片的电子敏感性增强。ZZ构型，尤其是氢化状态下的ZZ构型，显示出与O2的明显反应性，并保持物理吸附，这从态密度分析中出现的一个突出的O（2p）峰可以得到证明。氧相互作用使之字形原始纳米片和氢化纳米片的量子电容值分别增加到 250 μF/cm2 和 200 μF/cm2。扫描隧道显微镜（STM）显示，边缘的电子定位更为明显。热力学分析表明，在低温低压条件下，O2 和 H2O 的吸附几率都很高，ZZ 配置适合氧气检测，AC 配置适合湿度传感和水过滤应用。

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

Computational and Theoretical Chemistry CHEMISTRY, PHYSICAL-

CiteScore

4.20

自引率

10.70%

发文量

331

审稿时长

31 days

期刊介绍： Computational and Theoretical Chemistry publishes high quality, original reports of significance in computational and theoretical chemistry including those that deal with problems of structure, properties, energetics, weak interactions, reaction mechanisms, catalysis, and reaction rates involving atoms, molecules, clusters, surfaces, and bulk matter.