Advanced Materials Calculations for Methane Dissociation over Ni(111) Surface Using Ab Initio Density Functional Theory

IF 1.3 4区工程技术 Q3 CHEMISTRY, ORGANIC

Petroleum Chemistry Pub Date : 2024-05-23 DOI:10.1134/s0965544124020014

Hayder A. Al-Atabi, Osamah N. Hasan, Kater alnada faris Husham

引用次数: 0

Abstract

Advanced materials calculations have been recently widely employed. One of these powerful calculations is Density Functional Theory (DFT). In this work, DFT was used to study the methane dissociation over the surface of the transition metal nickel (Ni) with crystal orientation of (111). The favorable configuration for CH₃ molecule was on the top of Ni with adsorption energy of –2.278 eV, while the face-centered cube position was the favorable structure for the hydrogen (H) atom with a –2.713 eV adsorption energy. The estimated reaction rate constant for the dissociation process was 4.801×10^–15 s^–1, and the barrier energies were –0.10664191×10³, –0.10382003×10³, and –0.10616790×10³ eV for initial, transition, and final state respectively. The adsorption types were physisorption for CH₄ and chemisorption for both CH₃ and H on the Ni(111) surface.

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利用 Ab Initio 密度泛函理论计算镍（111）表面甲烷解离的先进材料

摘要先进的材料计算近来得到广泛应用。密度泛函理论（DFT）是其中一种强大的计算方法。在这项工作中，DFT 被用来研究甲烷在晶体取向为（111）的过渡金属镍（Ni）表面的解离。CH3 分子的有利构型位于镍的顶部，吸附能为 -2.278 eV，而面心立方体位置是氢原子（H）的有利结构，吸附能为 -2.713 eV。解离过程的估计反应速率常数为 4.801×10-15 s-1，初始状态、过渡状态和最终状态的势垒能分别为-0.10664191×103、-0.10382003×103 和 -0.10616790×103 eV。在 Ni(111) 表面上，CH4 的吸附类型为物理吸附，CH3 和 H 的吸附类型均为化学吸附。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Petroleum Chemistry 工程技术-工程：化工

CiteScore

2.50

自引率

21.40%

发文量

102

审稿时长

6-12 weeks

期刊介绍： Petroleum Chemistry (Neftekhimiya), founded in 1961, offers original papers on and reviews of theoretical and experimental studies concerned with current problems of petroleum chemistry and processing such as chemical composition of crude oils and natural gas liquids; petroleum refining (cracking, hydrocracking, and catalytic reforming); catalysts for petrochemical processes (hydrogenation, isomerization, oxidation, hydroformylation, etc.); activation and catalytic transformation of hydrocarbons and other components of petroleum, natural gas, and other complex organic mixtures; new petrochemicals including lubricants and additives; environmental problems; and information on scientific meetings relevant to these areas. Petroleum Chemistry publishes articles on these topics from members of the scientific community of the former Soviet Union.