Exploring transition metal functionalized naphthalene as a novel ammonia sensor: a DFT perspective

IF 2.8 3区物理与天体物理 Q2 PHYSICS, CONDENSED MATTER

Physica B-condensed Matter Pub Date : 2025-03-22 DOI:10.1016/j.physb.2025.417151

Shakti S. Ray , Trupti R. Das , Abhinav Kumar , Ravi Trivedi

{"title":"Exploring transition metal functionalized naphthalene as a novel ammonia sensor: a DFT perspective","authors":"Shakti S. Ray , Trupti R. Das , Abhinav Kumar , Ravi Trivedi","doi":"10.1016/j.physb.2025.417151","DOIUrl":null,"url":null,"abstract":"<div><div>This study investigates the sensing capabilities of TM (Cr, Mn, Fe, Co, Ni, and Cu) decorated naphthalene (TM-C<sub>10</sub>H<sub>8</sub>) for NH<sub>3</sub> gas using density functional theory (DFT). Adsorption energies between −1.16 and −2.18 eV suggest a physisorption mechanism. Reactivity and stability were analyzed using global chemical reactivity descriptors, including hardness (η) and electrophilicity index (ω), calculated via Koopmans' theorem. Natural bond orbital analysis shows charge transfer from NH<sub>3</sub> to TM@C<sub>10</sub>H<sub>8</sub> complexes, enhancing interactions. The density of states reveals stronger interactions for Fe, Cr, Co, and Mn, while Ni and Cu show minimal changes. The electron localization function indicates that Fe, Mn, and Co are more localized, while Cr and Cu are delocalized. Topological analysis (QTAIM and NCI) confirms the non-covalent interaction nature. Thus, TM-decorated naphthalene is effective for NH<sub>3</sub> sensing.</div></div>","PeriodicalId":20116,"journal":{"name":"Physica B-condensed Matter","volume":"709 ","pages":"Article 417151"},"PeriodicalIF":2.8000,"publicationDate":"2025-03-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Physica B-condensed Matter","FirstCategoryId":"101","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S0921452625002686","RegionNum":3,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q2","JCRName":"PHYSICS, CONDENSED MATTER","Score":null,"Total":0}

引用次数: 0

Abstract

This study investigates the sensing capabilities of TM (Cr, Mn, Fe, Co, Ni, and Cu) decorated naphthalene (TM-C₁₀H₈) for NH₃ gas using density functional theory (DFT). Adsorption energies between −1.16 and −2.18 eV suggest a physisorption mechanism. Reactivity and stability were analyzed using global chemical reactivity descriptors, including hardness (η) and electrophilicity index (ω), calculated via Koopmans' theorem. Natural bond orbital analysis shows charge transfer from NH₃ to TM@C₁₀H₈ complexes, enhancing interactions. The density of states reveals stronger interactions for Fe, Cr, Co, and Mn, while Ni and Cu show minimal changes. The electron localization function indicates that Fe, Mn, and Co are more localized, while Cr and Cu are delocalized. Topological analysis (QTAIM and NCI) confirms the non-covalent interaction nature. Thus, TM-decorated naphthalene is effective for NH₃ sensing.

查看原文本刊更多论文

过渡金属功能化萘作为新型氨传感器的探索：DFT视角

利用密度泛函理论（DFT）研究了TM （Cr, Mn, Fe, Co， Ni和Cu）修饰萘（TM- c10h8）对NH3气体的传感能力。吸附能在- 1.16 ~ - 2.18 eV之间，表明吸附机制为物理吸附。反应性和稳定性分析使用全局化学反应性描述符，包括硬度（η）和亲电性指数（ω），由Koopmans定理计算。自然键轨道分析显示电荷从NH3转移到TM@C10H8配合物，增强了相互作用。态密度显示Fe、Cr、Co和Mn的相互作用更强，而Ni和Cu的变化最小。电子局域化函数表明，Fe、Mn和Co的局域化程度较高，而Cr和Cu的局域化程度较低。拓扑分析（QTAIM和NCI）证实了非共价相互作用的性质。因此，tm修饰的萘对NH3传感是有效的。

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

Physica B-condensed Matter 物理-物理：凝聚态物理

CiteScore

4.90

自引率

7.10%

发文量

703

审稿时长

44 days

期刊介绍： Physica B: Condensed Matter comprises all condensed matter and material physics that involve theoretical, computational and experimental work. Papers should contain further developments and a proper discussion on the physics of experimental or theoretical results in one of the following areas: -Magnetism -Materials physics -Nanostructures and nanomaterials -Optics and optical materials -Quantum materials -Semiconductors -Strongly correlated systems -Superconductivity -Surfaces and interfaces