Research Article

Atomic-Scale Investigation of Methane Adsorption on Ni(111): Electronic Structure, Charge Redistribution, and Surface Stability Using Density Functional Theory

Volume: 2026 Number: 2 November 8, 2026

Atomic-Scale Investigation of Methane Adsorption on Ni(111): Electronic Structure, Charge Redistribution, and Surface Stability Using Density Functional Theory

Abstract

Methane (CH₄), the principal component of liquefied natural gas (LNG), can interact with metallic surfaces encountered in energy-related systems. Understanding these interactions at the atomic scale is important for evaluating interfacial behavior and establishing reference models for methane–metal adsorption. In this study, the adsorption of a single CH₄ molecule on a clean Ni(111) surface was investigated using density functional theory (DFT) with the generalized gradient approximation and Perdew–Burke–Ernzerhof exchange–correlation functional (GGA-PBE), including D3 dispersion corrections, as implemented in QuantumATK 2023. Geometry optimization showed that CH₄ retained its tetrahedral configuration, with a C–H bond length of approximately 1.11 Å and an equilibrium C–Ni separation of approximately 3.21 Å. The Ni–Ni interatomic distance changed only slightly from 2.49 to 2.48 Å, indicating limited structural relaxation. The calculated adsorption energy was −0.15 eV, suggesting energetically favorable but weak, non-dissociative adsorption. Density-of-states (DOS) and projected density-of-states (PDOS) analyses indicated limited changes in the electronic structure near the Fermi level and weak electronic coupling between CH₄ and the Ni surface. Bader charge analysis yielded a reported net charge difference of approximately +0.008 e for the adsorbed molecule, consistent with limited interfacial charge transfer. The combined structural, energetic, and electronic results support a predominantly physisorbed molecular configuration. These findings provide an atomic-scale reference for methane adsorption on clean Ni(111) and may support future comparisons with defective, irradiated, or otherwise modified nickel surfaces.

Keywords

References

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Details

Primary Language

English

Subjects

Solid State Chemistry, Metal Cluster Chemistry

Journal Section

Research Article

Publication Date

November 8, 2026

Submission Date

July 8, 2026

Acceptance Date

August 31, 2026

Published in Issue

Year 2026 Volume: 2026 Number: 2

APA
Jafarova, V., Hasanova, K. A., Jafarova, A., Gardashbeyova, N. A., Khenata, R., & Asad, J. (2026). Atomic-Scale Investigation of Methane Adsorption on Ni(111): Electronic Structure, Charge Redistribution, and Surface Stability Using Density Functional Theory. Journal of the Turkish Chemical Society Section A: Chemistry, 2026(2), 1-17. https://doi.org/10.18596/jotcsa.1989601
AMA
1.Jafarova V, Hasanova KA, Jafarova A, Gardashbeyova NA, Khenata R, Asad J. Atomic-Scale Investigation of Methane Adsorption on Ni(111): Electronic Structure, Charge Redistribution, and Surface Stability Using Density Functional Theory. JOTCSA. 2026;2026(2):1-17. doi:10.18596/jotcsa.1989601
Chicago
Jafarova, Vusala, Khayala Ajdar Hasanova, Aynur Jafarova, Naile Adem Gardashbeyova, Rabah Khenata, and Jihad Asad. 2026. “Atomic-Scale Investigation of Methane Adsorption on Ni(111): Electronic Structure, Charge Redistribution, and Surface Stability Using Density Functional Theory”. Journal of the Turkish Chemical Society Section A: Chemistry 2026 (2): 1-17. https://doi.org/10.18596/jotcsa.1989601.
EndNote
Jafarova V, Hasanova KA, Jafarova A, Gardashbeyova NA, Khenata R, Asad J (November 1, 2026) Atomic-Scale Investigation of Methane Adsorption on Ni(111): Electronic Structure, Charge Redistribution, and Surface Stability Using Density Functional Theory. Journal of the Turkish Chemical Society Section A: Chemistry 2026 2 1–17.
IEEE
[1]V. Jafarova, K. A. Hasanova, A. Jafarova, N. A. Gardashbeyova, R. Khenata, and J. Asad, “Atomic-Scale Investigation of Methane Adsorption on Ni(111): Electronic Structure, Charge Redistribution, and Surface Stability Using Density Functional Theory”, JOTCSA, vol. 2026, no. 2, pp. 1–17, Nov. 2026, doi: 10.18596/jotcsa.1989601.
ISNAD
Jafarova, Vusala - Hasanova, Khayala Ajdar - Jafarova, Aynur - Gardashbeyova, Naile Adem - Khenata, Rabah - Asad, Jihad. “Atomic-Scale Investigation of Methane Adsorption on Ni(111): Electronic Structure, Charge Redistribution, and Surface Stability Using Density Functional Theory”. Journal of the Turkish Chemical Society Section A: Chemistry 2026/2 (November 1, 2026): 1-17. https://doi.org/10.18596/jotcsa.1989601.
JAMA
1.Jafarova V, Hasanova KA, Jafarova A, Gardashbeyova NA, Khenata R, Asad J. Atomic-Scale Investigation of Methane Adsorption on Ni(111): Electronic Structure, Charge Redistribution, and Surface Stability Using Density Functional Theory. JOTCSA. 2026;2026:1–17.
MLA
Jafarova, Vusala, et al. “Atomic-Scale Investigation of Methane Adsorption on Ni(111): Electronic Structure, Charge Redistribution, and Surface Stability Using Density Functional Theory”. Journal of the Turkish Chemical Society Section A: Chemistry, vol. 2026, no. 2, Nov. 2026, pp. 1-17, doi:10.18596/jotcsa.1989601.
Vancouver
1.Vusala Jafarova, Khayala Ajdar Hasanova, Aynur Jafarova, Naile Adem Gardashbeyova, Rabah Khenata, Jihad Asad. Atomic-Scale Investigation of Methane Adsorption on Ni(111): Electronic Structure, Charge Redistribution, and Surface Stability Using Density Functional Theory. JOTCSA. 2026 Nov. 1;2026(2):1-17. doi:10.18596/jotcsa.1989601