Deciphering Mg-Surface Interactions with Unsaturated Hydrocarbons: An Integrated Experimental-Theoretical Study.

IF 2.3 3区 化学 Q3 CHEMISTRY, PHYSICAL Chemphyschem Pub Date : 2025-01-30 DOI:10.1002/cphc.202401061
Sourav Ghoshal, Nathaniel Carnegie, Chidozie Ezeakunne, Beni B Dangi, Shyam Kattel
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Abstract

Here, we used a combination of laser-induced experiments and density functional theory (DFT) calculations to study the mechanism of growth of carbonaceous species on the Mg surface. Experimental observations revealed that the carbon deposit forms upon laser illumination on the Mg surface, with the deposit being clearer and better structured in the presence of 1,3-butadiene (C4H6) compared to ethylene (C2H4) gas. DFT thermodynamic and kinetic calculations of C2-C4 hydrocarbons interaction on low-index Mg(0001) were used to explain this experimental observation. Our results on Mg(0001) showed that the cis isomer of C4H6 binds more strongly than its trans isomer via a [4+2] cycloaddition mechanism. We also investigated the adsorption of two units of C2H4 and C4H6 molecules, as well as the subsequent dehydrogenation stages that produce radical species responsible for chain growth mechanisms. The results showed that free energy of dehydrogenation of two units of cis-C4H6 [i. e. cis-C8H12] is lower than the dehydrogenation of trans conformer of C4H6 and C2H4 molecule, indicating that the dehydrogenation of two units of cis-C4H6 facilitates the initiation of growth of carbonaceous species on Mg surfaces. Therefore, the DFT calculations pinpoint the origin of the experimental observation of clearer carbon deposits on the Mg surface.

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来源期刊
Chemphyschem
Chemphyschem 化学-物理:原子、分子和化学物理
CiteScore
4.60
自引率
3.40%
发文量
425
审稿时长
1.1 months
期刊介绍: ChemPhysChem is one of the leading chemistry/physics interdisciplinary journals (ISI Impact Factor 2018: 3.077) for physical chemistry and chemical physics. It is published on behalf of Chemistry Europe, an association of 16 European chemical societies. ChemPhysChem is an international source for important primary and critical secondary information across the whole field of physical chemistry and chemical physics. It integrates this wide and flourishing field ranging from Solid State and Soft-Matter Research, Electro- and Photochemistry, Femtochemistry and Nanotechnology, Complex Systems, Single-Molecule Research, Clusters and Colloids, Catalysis and Surface Science, Biophysics and Physical Biochemistry, Atmospheric and Environmental Chemistry, and many more topics. ChemPhysChem is peer-reviewed.
期刊最新文献
DFT Study of the ORR Catalytic Activity of As-Doped and As-N Co-Doped Graphene Substrates. Unveiling Molecular Symmetry through Twisted X-Ray Diffraction. Lessons learned on obtaining reliable dynamic properties for ionic liquids. Deciphering Mg-Surface Interactions with Unsaturated Hydrocarbons: An Integrated Experimental-Theoretical Study. Deciphering the Stability of Porous Ionic Liquids: Flow Dynamics, Liquid Structure and Suspension Energetics.
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