The adsorption and sensor properties of NH3 and H2S on the C3N3 sheet by DFT and NCI analysis

IF 2.8 3区 物理与天体物理 Q2 PHYSICS, CONDENSED MATTER
Maher Ali Rusho , Muna Mohammed Yaseen , Anjan Kumar , Prakash Kanjariya , Junainah Abd Hamid , Deepak Nathiya , Parjinder Kaur , Hamad M. Alkahtani
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引用次数: 0

Abstract

The surge in the development of sensors that can precisely and selectively detect dangerous compounds, especially cyanides and fluorides, is growing steadily. In present study, sensing capability of a carbon nitride (C3N3) sheet was examined for accurately detecting NH3 and H2S applying a density functional theory (DFT) technique. Analysis of interaction energy indicates that H2S forms a strong bond with the C3N3 sheet, likely due to chemical bonding. On the other hand, NH3 is adsorbed onto surface through poor van der Waals (vdW) forces. To fully comprehend bonding interactions of NH3 and H2S with the C3N3 layer, non-covalent interaction (NCI), natural bond orbital charge transfer (QNBO), and frontier molecular orbitals (FMO) have been employed. The ΔEints for the NH3@C3N3 and H2S@C3N3 complexes were determined to be −44.16 and −58.19 kJ mol−1, respectively. The NH3 and H2S analytes, when interacting with the C3N3 sheet, show notable differences in their band gap energy (Eg) during the FMO measurement, ranging from 3.59 to 2.42 eV. This indicates existence of robust NCIs. Furthermore, presence of NCIs among complexes has been verified by NCI-RDG analysis. The NH3@C3N3 compound has a brief recovery time of 2.428 × 10−6 s, which simplifies the desorption process. The significant selectivity of a monolayer towards analytes, together with the potential findings, will offer practical recommendations to experimentalists for constructing extremely sensitive sensors for NH3 and H2S utilizing a C3N3 sheet.
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来源期刊
Physica B-condensed Matter
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
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