用Con簇修饰WS2纳米片表面以提高对C4F7N分解气体分子的吸附：DFT研究

IF 2.1 4区化学 Q3 CHEMISTRY, PHYSICAL

Surface Science Pub Date : 2025-02-24 DOI:10.1016/j.susc.2025.122722

Rafid Jihad Albadr , Waam mohammed taher , Roopashree R , Aditya Kashyap , Suman Saini , Piyus Kumar Pathak , RSK Sharma , Mariem Alwan , Mahmood Jasem Jawad , Aseel Smerat

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引用次数: 0

摘要

本研究考察了新型Con纳米团簇功能化WS2纳米片的结构稳定性，以用于捕获C4F7N分解气体分子。热力学数据证实了聚簇功能化WS2纳米片的几何稳定性。利用电子密度差和态密度分析分析了Co簇与WS2纳米片表面S原子之间的强相互作用。C2N2、C3F7、CF3CN和COF2等C4F7N分解气体在底物上均表现出较强的化学反应，除CF4分子在Co功能化WS2表面发生弱的物理吸附外。结果表明，大部分C4F7N分解气体的吸附明显改变了Co官能化WS2的电子性能，特别是当气体与Co原子形成强共价键时。因此，Con纳米团簇功能化WS2代表半导体，可能是C4F7N分解分子传感的杰出候选者。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

Engineering the surface of WS2 nanosheets by Con clusters to improve the adsorption of C4F7N decomposition gas molecules: A DFT study

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Engineering the surface of WS2 nanosheets by Con clusters to improve the adsorption of C4F7N decomposition gas molecules: A DFT study

This work examines the structural stability of the novel Co_n nanocluster functionalized WS₂ nanosheets for their subsequent application in trapping C₄F₇N decomposition gas molecules. Thermodynamic date confirmed the geometrical stability of the Co_n cluster functionalized WS₂ nanosheets. The strong interaction between the Co clusters and surface S atoms of WS₂ nanosheet was addressed using the electron density difference and density of states analyses. The suggested C₄F₇N decomposition gases including C₂N₂, C₃F₇, CF₃CN and COF₂ exhibited strong chemical reaction on the substrate, except for CF₄ molecule, for which the weak physical adsorption occurred on the surface of Co functionalized WS₂. The results exhibited that most of the C₄F₇N decomposition gases adsorption changed the electronic properties of Co functionalized WS₂ notably, especially in the case of gases establishing strong covalent bonds to the Co atom. Consequently, Co_n nanocluster functionalized WS₂ represented semiconductor and may be outstanding candidates for sensing C₄F₇N decomposition molecules.

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来源期刊

Surface Science 化学-物理：凝聚态物理

CiteScore

3.30

自引率

5.30%

发文量

137

审稿时长

25 days

期刊介绍： Surface Science is devoted to elucidating the fundamental aspects of chemistry and physics occurring at a wide range of surfaces and interfaces and to disseminating this knowledge fast. The journal welcomes a broad spectrum of topics, including but not limited to: • model systems (e.g. in Ultra High Vacuum) under well-controlled reactive conditions • nanoscale science and engineering, including manipulation of matter at the atomic/molecular scale and assembly phenomena • reactivity of surfaces as related to various applied areas including heterogeneous catalysis, chemistry at electrified interfaces, and semiconductors functionalization • phenomena at interfaces relevant to energy storage and conversion, and fuels production and utilization • surface reactivity for environmental protection and pollution remediation • interactions at surfaces of soft matter, including polymers and biomaterials. Both experimental and theoretical work, including modeling, is within the scope of the journal. Work published in Surface Science reaches a wide readership, from chemistry and physics to biology and materials science and engineering, providing an excellent forum for cross-fertilization of ideas and broad dissemination of scientific discoveries.