To the quantum theory of chemical activity of the surface of transition metals

Egorushkin VE; Kulkova SE; Melnikova NV; Ponomarev AN

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To the quantum theory of chemical activity of the surface of transition metals

机译：对过渡金属表面化学活性的量子论

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The dissociation of a gas molecule and the formation of a new chemical bond upon adsorption of this molecule on the surface of a transition metal are studied using the method of equations of motion. It is shown that both processes involve the formation of a mixed intermediate state during the adsorbate-substrate interaction. The dissociation is caused by a resonance growth of the vibrational mode, whereby the dissociation barrier is determined by the hybridization energy and by the frequency of electron transitions between molecular levels and the d electron energy levels of the metal in the mixed intermediate state. The resonance conditions for the formation of new surface structures are established. (c) 2005 Pleiades Publishing, Inc.

机译：使用运动方程法研究了气体分子的解离和在过渡金属表面吸附该分子时形成的新化学键。结果表明，这两个过程都涉及在吸附质与底物的相互作用过程中混合中间态的形成。离解是由振动模式的共振增长引起的，其中离解势垒是由杂化能以及处于混合中间态的金属的分子能级与d电子能级之间的电子跃迁频率决定的。建立了形成新表面结构的共振条件。（c）2005年Pleiades Publishing，Inc.

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《Journal of Experimental and Theoretical Physics》 |2005年第2期|共7页
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Egorushkin VE; Kulkova SE; Melnikova NV; Ponomarev AN;
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1. To the quantum theory of chemical activity of the surface of transition metals [J] . Egorushkin VE, Kulkova SE, Melnikova NV, Journal of Experimental and Theoretical Physics . 2005,第2期

机译：对过渡金属表面化学活性的量子论
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3. On Achieving High Accuracy in Quantum Chemical Calculations of 3d Transition Metal-Containing Systems: A Comparison of Auxiliary-Field Quantum Monte Carlo with Coupled Cluster, Density Functional Theory, and Experiment for Diatomic Molecules [J] . Shee James, Rudshteyn Benjamin, Arthur Evan J., Journal of chemical theory and computation: JCTC . 2019,第4期

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4. Photocatalytic activities of Transition Metal-Doped TiO_2 nano-powders by Sonochemical method and their physicochemical properties [C] . Ah Young Choi, Yamaguchi Tokutaro, Sung Hun Cho, Eco-materials processing and design XII . 2011

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5. Quantum chemical studies of the reactivity of chemisorbed carbon monoxide bond and carbon hydrogen(x) on transition metal surfaces. [D] . de Koster, Adrianus. 1989

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6. Correlation between catalytic activity and bonding and coordination number of atoms and molecules on transition metal surfaces: Theory and experimental evidence [O] . L. M. Falicov, G. A. Somorjai 1985

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7. What Levels of Coupled Cluster Theory Are Appropriate for Transition Metal Systems? a Study Using near Exact Quantum Chemical Values for 3d Transition Metal Binary Compounds. [O] . Diptarka Hait, Norman Tubman, Daniel Levine, 2019

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To the quantum theory of chemical activity of the surface of transition metals

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