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Surfaces
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Surface and Interface Science in Energy Materials
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Surface and Interface Science in Energy Materials

A special issue of Surfaces (ISSN 2571-9637).

Deadline for manuscript submissions: 30 September 2026 | Viewed by 4114

Special Issue Editor

Dr. Karen Syres

E-Mail Website
Guest Editor
Jeremiah Horrocks Institute for Mathematics, Physics and Astronomy, University of Central Lancashire, Preston PR1 2HE, UK
Interests: surface physics; ionic liquids; oxide surfaces; CO2 capture; photovoltaics

Special Issue Information

Dear Colleagues,

Surface and interface phenomena critically influence the performance, durability, and efficiency of materials utilized for energy-related applications. With the urgent need for sustainable energy solutions, understanding and controlling surface and interface interactions has emerged as a key factor in the advancement in energy materials. Interfaces not only govern crucial processes such as electron transfer, chemical reactivity, catalytic efficiency, and stability under operational conditions, but also play a fundamental role in energy conversion, storage, and harvesting systems.

Given the complexity and multidisciplinary nature of these phenomena, continued research and advancement in surface and interface science is essential to accelerate progress toward next-generation energy technologies. In this context, a deeper, fundamental understanding combined with innovative methodologies to engineer, characterize, and optimize surfaces and interfaces can open new avenues for significant performance enhancements and improved durability across diverse energy systems.

In this Special Issue, we invite original research articles, insightful reviews, and perspectives focusing on the latest advances and future directions in surface and interface science for energy materials. We aim to showcase cutting-edge experimental studies, theoretical and computational insights, novel processing techniques, advanced characterization methods, and innovative approaches to interface engineering, with the ultimate goal of highlighting and fostering progress in this critical research area.

We look forward to receiving your valuable contributions.

Dr. Karen Syres
Guest Editor

Manuscript Submission Information

Manuscripts should be submitted online at www.mdpi.com by registering and logging in to this website. Once you are registered, click here to go to the submission form. Manuscripts can be submitted until the deadline. All submissions that pass pre-check are peer-reviewed. Accepted papers will be published continuously in the journal (as soon as accepted) and will be listed together on the special issue website. Research articles, review articles as well as short communications are invited. For planned papers, a title and short abstract (about 250 words) can be sent to the Editorial Office for assessment.

Submitted manuscripts should not have been published previously, nor be under consideration for publication elsewhere (except conference proceedings papers). All manuscripts are thoroughly refereed through a single-blind peer-review process. A guide for authors and other relevant information for submission of manuscripts is available on the Instructions for Authors page. Surfaces is an international peer-reviewed open access quarterly journal published by MDPI.

Please visit the Instructions for Authors page before submitting a manuscript. The Article Processing Charge (APC) for publication in this open access journal is 1600 CHF (Swiss Francs). Submitted papers should be well formatted and use good English. Authors may use MDPI's English editing service prior to publication or during author revisions.

Publisher’s Notice

At the request of Dr. Veronica Celorrio, a member of the original Guest Editor team for the Special Issue “Surface and Interface Science in Energy Materials ”, she will no longer be involved in the editorial handling of the Special Issue as of 12 February 2026. This change has been agreed upon by the remaining Guest Editor and the Editorial Office, and this Special Issue website has been updated accordingly. The Special Issue will continue to be handled by the remaining Guest Editor in accordance with MDPI’s Special Issue and editorial policies.

Keywords

  • surface science
  • interface phenomena
  • energy materials
  • energy storage
  • energy conversion

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Further information on MDPI's Special Issue policies can be found here.

Published Papers (3 papers)

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Research

21 pages, 7685 KB  
Article
First Principle Studies on the Reactivity and Stability of LiPF6 Surfaces in the Presence of Fluoride and Hydrogen Fluoride
by Mpho D. S. Lekgoathi and Gugu Kubheka
Surfaces 2026, 9(1), 26; https://doi.org/10.3390/surfaces9010026 - 11 Mar 2026
Viewed by 450
Abstract
The effect of LiPF6 acidity, represented by LiPF6·xHF adduct formation and its interaction with fluoride species, on the surface reactivity and stability of LiPF6 was investigated using density functional theory (DFT) calculations performed with the Vienna Ab initio Simulation [...] Read more.
The effect of LiPF6 acidity, represented by LiPF6·xHF adduct formation and its interaction with fluoride species, on the surface reactivity and stability of LiPF6 was investigated using density functional theory (DFT) calculations performed with the Vienna Ab initio Simulation Package (VASP). The exchange–correlation energy was described using the Perdew–Burke–Ernzerhof (PBE) functional within the Generalized Gradient Approximation (GGA). Four distinct surface terminations of the (003) and (101) facets—F4–P2–Li, P2–F3–Li, Li2–F3–P, and F4–Li2–P were systematically examined. Surface and adsorption energies were evaluated together with key electronic descriptors, including the work function, dipole moment, electron localization function (ELF), electrostatic potential, band structure, and density of states, to elucidate the mechanisms governing adsorption and stability. The (101) facet exhibits a pronounced susceptibility to HF-induced solvation, driven by enhanced surface polarity, a low work function, and intermolecular H–F interactions at lithium-exposed terminations. In contrast, the thermodynamically dominant (003) facet shows greater resistance to HF interaction, with adsorption remaining predominantly molecular and progressing toward deliquescence only at elevated HF concentrations. Fluorine-rich and charge-balanced terminations on both facets display enhanced stability, characterized by high work functions, minimal ELF redistribution, and suppressed charge transfer. Full article
(This article belongs to the Special Issue Surface and Interface Science in Energy Materials)
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13 pages, 2776 KB  
Article
Exploring the Electronic Landscape of Two-Dimensional Tin Monoxide: Layer Thickness and Crystallographic Symmetry Effects
by Zhongkai Huang, Xinyu Wang, Xiaodong Deng, Liang Deng, Maolin Bo, Chuang Yao, Haolin Lu and Guankui Long
Surfaces 2026, 9(1), 8; https://doi.org/10.3390/surfaces9010008 - 1 Jan 2026
Viewed by 651
Abstract
The ability to precisely control the electronic bandgap is crucial for tailoring two-dimensional (2D) materials for optoelectronic applications. In this work, we systematically investigate the electronic structure of 2D tin monoxide (SnO) across various layer thicknesses (monolayer to tetralayer) and crystallographic symmetries using [...] Read more.
The ability to precisely control the electronic bandgap is crucial for tailoring two-dimensional (2D) materials for optoelectronic applications. In this work, we systematically investigate the electronic structure of 2D tin monoxide (SnO) across various layer thicknesses (monolayer to tetralayer) and crystallographic symmetries using first-principles calculations. Our results reveal a strong dependence of the bandgap on the number of layers, which decreases dramatically from 3.94 eV in the monolayer to nearly metallic in the tetralayer. Furthermore, different space group symmetries are found to significantly influence the bandgap, providing an additional degree of freedom for property tuning. This bandgap engineering is quantitatively linked to enhanced interlayer electronic coupling, as evidenced by a progressive increase in interlayer charge transfer with layer count. Our findings establish a clear structure–property relationship and offer practical guidance for designing SnO-based devices in flexible electronics and tunable optoelectronics. Full article
(This article belongs to the Special Issue Surface and Interface Science in Energy Materials)
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15 pages, 4118 KB  
Article
Highly Efficient Conversion of Methane to Methanol on Fe-Cu/ZSM-5 Under Mild Conditions: Effective Utilization of Free Radicals by Favorable Valence Ratios
by Huajie Zhang, Yunhan Pu, Yanjun Li and Mingli Fu
Surfaces 2025, 8(4), 69; https://doi.org/10.3390/surfaces8040069 - 23 Sep 2025
Viewed by 2116
Abstract
The selective oxidation of methane to methanol under mild conditions remains a significant challenge due to its stable C-H bond and the propensity for overoxidation of products. Herein, we investigated the Fe- and Cu-modified ZSM-5 catalysts using H2O2 as an [...] Read more.
The selective oxidation of methane to methanol under mild conditions remains a significant challenge due to its stable C-H bond and the propensity for overoxidation of products. Herein, we investigated the Fe- and Cu-modified ZSM-5 catalysts using H2O2 as an oxidant for the selective oxidation of methane. It was found that the Fe/Cu ratio had a great impact on methanol yield. The Fe3Cu1 displayed the highest methanol yield of 29.7 mmol gcat−1 h−1 with a selectivity of 80.9% at 70 °C. Further analysis revealed that Fe3Cu1 showed the highest Fe3+ and Cu+ contents. The optimal dual valence cycle not only facilitates the efficient utilization of H2O2, promoting the activation of methane to •CH3 at the Fe site, but also suppresses the deep oxidation caused by the Fenton-like effect of Fe/H2O2, thus maintaining the high yield and high selectivity of methanol. Full article
(This article belongs to the Special Issue Surface and Interface Science in Energy Materials)
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