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Advanced Materials Calculations for Methane Dissociation over Ni(111) Surface Using Ab Initio Density Functional Theory
https://orcid.org/https://orcid.org/0000-0002-9257-2860
https://orcid.org/https://orcid.org/0009-0003-3031-6831
https://orcid.org/https://orcid.org/0009-0007-6369-3034
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.
Advanced Materials Calculations for Methane Dissociation over Ni(111) Surface Using Ab Initio Density Functional Theory
https://orcid.org/https://orcid.org/0000-0002-9257-2860
https://orcid.org/https://orcid.org/0009-0003-3031-6831
https://orcid.org/https://orcid.org/0009-0007-6369-3034
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.
Advanced Materials Calculations for Methane Dissociation over Ni(111) Surface Using Ab Initio Density Functional Theory
https://orcid.org/https://orcid.org/0000-0002-9257-2860
https://orcid.org/https://orcid.org/0009-0003-3031-6831
https://orcid.org/https://orcid.org/0009-0007-6369-3034
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.
Advanced Materials Calculations for Methane Dissociation over Ni(111) Surface Using Ab Initio Density Functional Theory
Pet. Chem.
Al-Atabi, Hayder A. (author) / Hasan, Osamah N. (author) / Husham, Kater alnada faris (author)
Petroleum Chemistry ; 64 ; 103-108
2024-01-01
6 pages
Article (Journal)
Electronic Resource
English
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