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
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

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 Con nanocluster functionalized WS2 nanosheets for their subsequent application in trapping C4F7N decomposition gas molecules. Thermodynamic date confirmed the geometrical stability of the Con 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, Con 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
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.
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