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Shao, Y., Wei, Y., Wu, J., Li, W., Huang, L. & Shi, Y. (2026). Ultrasound-driven formation of defects and radicals in contact-electro-catalysis: a DFT and AIMD investigation. Applied Surface Science, 720, Article ID 165310.
Open this publication in new window or tab >>Ultrasound-driven formation of defects and radicals in contact-electro-catalysis: a DFT and AIMD investigation
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2026 (English)In: Applied Surface Science, ISSN 0169-4332, E-ISSN 1873-5584, Vol. 720, article id 165310Article in journal (Refereed) Published
Abstract [en]

This study reveals the critical chemical and physical roles of ultrasound in enhancing contact-electro-catalysis (CEC), using the methane (CH4) oxidation process as a model system. By integrating density functional theory (DFT), ab initio molecular dynamics (AIMD), and targeted experiments, we demonstrate for the first time that ultrasonic treatment significantly modifies the solid material’s (i.e. CEC catalyst) surface chemistry and morphology, leading to enhanced catalytic performance. FTIR and Raman spectroscopy analyses reveal distinct molecular-level changes in the tested solid material (i.e. fluorinated ethylene propylene (FEP)) following ultrasonication, specifically the formation of C–H bonds, aligning closely with theoretical spectra predictions. Additionally, ultrasound induces substantial physical alterations, tripling the surface roughness of FEP, and significantly elevating fluoride ion concentrations in the surrounding solution, indicating pronounced C–F bond cleavage. AIMD simulations further elucidate that ultrasound-generated radicals initiate homogenous catalytic pathways by cleaving C–H bonds in CH4, identifying this as a critical mechanistic step previously unclarified. Those induced structural defects in FEP could also simultaneously enhance heterogeneous catalytic activity. Our findings establish a comprehensive mechanistic framework that resolves prior ambiguities in ultrasound-assisted CEC processes, offering robust theoretical and experimental foundations for advancing CEC catalytic efficiency and guiding future CEC catalyst development.

Place, publisher, year, edition, pages
Elsevier, 2026
Keywords
Sonochemistry, Ultrasound-assisted catalysis, Contact-electro-catalysis, Surface defect engineering, CH4 oxidation
National Category
Theoretical Chemistry
Research subject
Machine Elements
Identifiers
urn:nbn:se:ltu:diva-115537 (URN)10.1016/j.apsusc.2025.165310 (DOI)
Funder
Swedish Research Council, 2023-04962EU, Horizon 2020, 871998The Kempe Foundations, 198308
Note

Validerad;2025;Nivå 2;2025-11-25 (u5);

Full text license: CC BY 4.0;

Funder: U.S. National Science Foundation (2422927)

Available from: 2025-11-25 Created: 2025-11-25 Last updated: 2025-11-25Bibliographically approved
Rehman, M. M., Samad, Y. A., Gul, J. Z., Saqib, M., Khan, M., Shaukat, R. A., . . . Kim, W. Y. (2025). 2D materials-memristive devices nexus: From status quo to Impending applications. Progress in Materials Science, 152, Article ID 101471.
Open this publication in new window or tab >>2D materials-memristive devices nexus: From status quo to Impending applications
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2025 (English)In: Progress in Materials Science, ISSN 0079-6425, E-ISSN 1873-2208, Vol. 152, article id 101471Article, review/survey (Refereed) Published
Abstract [en]

The incorporation of 2D materials into memristive devices has boosted advancements in non-volatile memory (NVM), and other related applications including brain inspired neuromorphic systems, artificial intelligence (AI)-machine learning (ML), optoelectronics, photonics, implementing arithmetic operations, and hybrid CMOS architectures. These advancements have taken place among limitations on silicon-based flash and surging data demands, stimulating the research of innovative materials and architectures, particularly for the next generation memory devices. This comprehensive review expands upon the cutting-edge developments in 2D material-based memristors, including their fabrication techniques, performance evaluation, fundamental properties, diverse applications, further challenges in their modernization, and future road map. By emphasizing the distinct characteristics of 2D materials, we reviewed their memristive behavior and highlighted the major contributions by leading researchers over the years. Focus of this review is on the incorporation of graphene (derivatives of graphene), transition metal dichalcogenides (TMDs), and other 2D materials (like MXenes and nanocomposites) in various memristive architectures. The review paper systematically explored the specific roles of graphene and other 2D materials in memristor devices including their use as electrodes, active layers, barrier layers, interfacial layers, and tunnel layers. The major challenges faced by the 2D material based memristor technology hindering their advancement have been critically reviewed including the scalability, yield, hardware implementation, performance enhancement, fabrication techniques, material/device engineering, and commercialization of these devices. Workable solutions to those problems along with the clear and comprehensive road map of future directions for addressing these hurdles have been recommended to unlock the full potential of this transitional technology. This review provides an authoritative resource and compelling rationale for researchers working towards metamorphic memristor solutions by emphasizing the imperative role of 2D materials.

Place, publisher, year, edition, pages
Elsevier Ltd, 2025
Keywords
Memristors, Graphene and its Derivatives, 2D Nanomaterials and MXenes, Diverse Memristor Applications, Key Challenges, Future Directions
National Category
Materials Chemistry
Research subject
Machine Elements
Identifiers
urn:nbn:se:ltu:diva-111912 (URN)10.1016/j.pmatsci.2025.101471 (DOI)001436797000001 ()2-s2.0-85218504923 (Scopus ID)
Note

Validerad;2025;Nivå 2;2025-03-13 (u8);

Funder: Ministry of Science; ICT (NRF-2020H1D3A1A04081545);

Full text license: CC BY

Available from: 2025-03-13 Created: 2025-03-13 Last updated: 2025-10-21Bibliographically approved
Mehamud, I., Björling, M., Marklund, P. & Shi, Y. (2025). Durable Self-Powered Wireless IoT Machine Condition Monitoring System Based on an Auto-Switching Non-Contact Centrifugal TENG. Advanced Materials Technologies, 10(8), Article ID 2401420.
Open this publication in new window or tab >>Durable Self-Powered Wireless IoT Machine Condition Monitoring System Based on an Auto-Switching Non-Contact Centrifugal TENG
2025 (English)In: Advanced Materials Technologies, E-ISSN 2365-709X, Vol. 10, no 8, article id 2401420Article in journal (Refereed) Published
Abstract [en]

The long-term intelligent machine condition monitoring system is essential in improving maintenance costs and decision-making. Triboelectric nanogenerator (TENG) has a great advantage in developing self-powered machine condition monitoring. The main issues preventing TENG for such applications are poor integration to machine components, limited operational range, and weak durability. In this work, durable non-contact TENG energy harvester adaptive is designed to mechanical shafts for harvesting rotational energy. The harvester is designed to automatically switch to the non-contact mode by using centrifugal force to avoid manual switching while operating over a wide range of speeds of 0–2000 rpm. The designed TENG generates a high output of up to 25 mW with excellent stability for >20 days of continuous operation and exhibits a high-power density of 286 W m−3. Moreover, a self-powered long-term continuous condition monitoring system is developed from a TENG sensor, energy harvester, and wireless module. The developed system successfully sends possible machine fault frequency every 74 min to the cloud and accessible anywhere. This is the only TENG design reported in the literature that can fully power a Wi-Fi module to send data. Hence, the result promises the practical application of the system in developing internet of things (IoT) in the Industry.

Place, publisher, year, edition, pages
John Wiley & Sons, 2025
Keywords
durability, energy harvesting, self-powered, TENG, wireless communication
National Category
Other Mechanical Engineering
Research subject
Machine Elements
Identifiers
urn:nbn:se:ltu:diva-111186 (URN)10.1002/admt.202401420 (DOI)001381193600001 ()2-s2.0-85212514415 (Scopus ID)
Funder
Swedish Research Council, 2023–04962
Note

Validerad;2025;Nivå 2;2025-05-23 (u2);

Full text license: CC BY 4.0;

Available from: 2025-01-02 Created: 2025-01-02 Last updated: 2025-10-21Bibliographically approved
D’Souza, J., Verzola, I. M., Villaos, R. A., Maghirang III, A. B., Huang, Z.-Q., Shi, Y. & Chuang, F.-C. (2025). In2AB Janus Double-Layered Honeycomb Structures with Nontrivial Topology and Rashba Splitting (A, B = P, As, Sb, or Bi). ACS Omega, 10(46), 56217-56224
Open this publication in new window or tab >>In2AB Janus Double-Layered Honeycomb Structures with Nontrivial Topology and Rashba Splitting (A, B = P, As, Sb, or Bi)
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2025 (English)In: ACS Omega, E-ISSN 2470-1343, Vol. 10, no 46, p. 56217-56224Article in journal (Refereed) Published
Abstract [en]

Two-dimensional (2D) systems serve as promising platforms for engineering nanoscale devices and for exploring emergent quantum phenomena. The recent experimental realization of AlSb in a double-layer honeycomb (DLHC) configuration confirms the prior theoretical predictions that traditional semiconductors are stable in DLHC configurations at the ultrathin limit and paves the way for systematic exploration of structurally robust DLHC materials. In this work, we have studied In-based InA (A = P, As, Sb, or Bi) in wurtzite, zincblende, DLHC, and AA configurations and found that all the pristine InA structures energetically prefer the DLHC structure. The Z2 topological invariant number calculation showed that the pristine case is topologically trivial. Furthermore, using the energetically favored configuration, we tailored a Janus In2AB (A and B = P, As, Sb, or Bi) that breaks the inversion symmetry. Topological property calculations under the hybrid HSE06 functional reveal that three out of six compounds (In2PSb, In2AsSb, and In2BiSb) exhibit nontrivial topology with system band gaps of 527, 456, and 649 meV, respectively. The presence of gapless edge states further confirmed the nontrivial topological property of these compounds. Moreover, In2PSb also showed a significant isotropic Rashba splitting, with a Rashba parameter of αR = 1.45 eV Å. These materials with nontrivial topology and Rashba-like splitting might have meaningful applications in spintronics. 

Place, publisher, year, edition, pages
American Chemical Society, 2025
National Category
Condensed Matter Physics
Research subject
Machine Elements
Identifiers
urn:nbn:se:ltu:diva-115632 (URN)10.1021/acsomega.5c07907 (DOI)001611284000001 ()2-s2.0-105022689707 (Scopus ID)
Funder
The Kempe Foundations
Note

Validerad;2025;Nivå 2;2025-12-03 (u8);

Funder: National Center for Theoretical Sciences (NCTS) and the National Science and Technology Council (NSTC) (NSTC-114-2112-M-110-021);

Full text license: CC BY

Available from: 2025-12-03 Created: 2025-12-03 Last updated: 2025-12-04Bibliographically approved
Shao, Y., Huang, L., Li, W., Shi, Y. & Ju, S. (2025). Multi-Scale insights into competitive adsorption of CO2-CH4-N2 ternary mixtures on MIL-101(Cr): From molecular behaviour to process simulation. Separation and Purification Technology, 365, Article ID 132691.
Open this publication in new window or tab >>Multi-Scale insights into competitive adsorption of CO2-CH4-N2 ternary mixtures on MIL-101(Cr): From molecular behaviour to process simulation
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2025 (English)In: Separation and Purification Technology, ISSN 1383-5866, E-ISSN 1873-3794, Vol. 365, article id 132691Article in journal (Refereed) Published
Abstract [en]

Understanding competitive adsorption behaviors and pore-filling mechanisms of multicomponent gas mixtures in metal–organic frameworks (MOFs) is essential for advancing gas separation technologies. This study explores the adsorption dynamics of CO2, CH4, and N2 in MIL-101(Cr), demonstrating how its unique topological structure determines adsorption capacity and governs competitive interactions. Pure CO2 and N2 exhibit edge-to-center pore-filling sequences, while CH4 fills from the center outward. In mixed gas systems, CH4 dominates by reshaping the spatial distribution and filling sequence of CO2 and N2, while its own adsorption remains stable. Excess CO2 or CH4 inhibits competing gases from accessing adsorption sites, whereas excess N2 enhances CH4 adsorption, revealing a nuanced interplay of competitive effects. Furthermore, these interactions influence gas mobility, with excess molecules reducing the self-diffusion coefficients of other gases while increasing their own. This work also introduces a novel computational framework that integrates molecular-scale simulations with process-scale modelling to predict breakthrough curves of gas mixtures with high accuracy. The proposed two-stage adsorption process highlights MIL-101(Cr)’s exceptional potential for purifying CH4 from coal bed methane and biogas under ambient conditions. These findings underscore the utility of MIL-101(Cr) and computational innovations for sustainable energy applications and greenhouse gas mitigation.

Place, publisher, year, edition, pages
Elsevier, 2025
Keywords
MIL-101(Cr), Biogas, Coal bed methane, Competitive Adsorption, IAST, Molecular simulation
National Category
Energy Engineering
Research subject
Machine Elements
Identifiers
urn:nbn:se:ltu:diva-112264 (URN)10.1016/j.seppur.2025.132691 (DOI)001458098000001 ()2-s2.0-105001010156 (Scopus ID)
Funder
EU, Horizon 2020, 871998
Note

Validerad;2025;Nivå 2;2025-04-08 (u4);

Funder: 2023-24 SJTU-UoE China-UK Low Carbon College Joint Seed Fund;

Fulltext license: CC BY

Available from: 2025-04-08 Created: 2025-04-08 Last updated: 2025-10-21Bibliographically approved
Wu, M., Dai, Z., Zhang, F., Shah, F. U., Gnecco, E., Shi, Y., . . . An, R. (2025). Probing dynamics and ion structuring of imidazolium ionic liquid confined at charged graphene surfaces using graphene colloid probe AFM. Friction, 13(6), Article ID 9440976.
Open this publication in new window or tab >>Probing dynamics and ion structuring of imidazolium ionic liquid confined at charged graphene surfaces using graphene colloid probe AFM
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2025 (English)In: Friction, ISSN 2223-7690, E-ISSN 2223-7704, Vol. 13, no 6, article id 9440976Article in journal (Refereed) Published
Abstract [en]

Driven by the potential applications of ionic liquid (IL) flow for charging graphene-based surfaces in many emerging technologies, recent research efforts have focused on understanding ion dynamics and structuring at IL–graphene interfaces. Here, graphene colloid probe (GrP) atomic force microscopy (AFM) was used to probe the dynamics and ion structuring of 1-butyl-3-methylimidazolium tetrafluoroborate at graphene surfaces under various bias voltages. In particular, the AFM-measured nanofriction provides a good measure of the dynamic properties of the ILs at graphene surfaces. Compared with the IL at the unbiased graphene surface (0 V), the charged graphene surfaces with either negative (–1, –2 V) or positive (+1, +2 V) voltages favor a reduction in the friction coefficient by the IL. A higher magnitude of the bias voltage applied on the graphene surface with either sign (–2 or +2 V) results in a smaller friction coefficient than that at –1 and +1 V. In combination with the AFM-probed contact stiffness, adhesion forces, and ion structuring force curves with an ion orientational distribution according to molecular dynamics (MD) simulations, we discovered that the unbiased graphene surface (0 V) possesses randomly structured IL ions and that the graphene colloid probe is more likely to become stuck, resulting in more energy dissipation to contribute to a larger friction coefficient. Biasing of the graphene surface under either negative or positive voltages resulted in uniformly arranged ions, which produced a more ordered ion structure and, thus, a smoother sliding plane to reduce the friction coefficient. Electrochemical impedance spectroscopy (EIS) for the IL with graphene as an electrode demonstrated a greater ionic conductivity in the IL paired with the biased graphene than in the unbiased one, implying faster ion movement at the charged graphene, which is beneficial for reducing the friction coefficient.

Place, publisher, year, edition, pages
Tsinghua University Press, 2025
Keywords
nanofriction, graphene, charge, ionic liquid (IL), IL arrangement, simulation
National Category
Physical Chemistry
Research subject
Chemistry of Interfaces; Machine Elements
Identifiers
urn:nbn:se:ltu:diva-112157 (URN)10.26599/frict.2025.9440976 (DOI)001532170600010 ()2-s2.0-105006680733 (Scopus ID)
Funder
Swedish Research Council, 2018-04133
Note

Validerad;2025;Nivå 2;2025-06-30 (u5);

Funder: Science Fund ofShandong Laboratory of Advanced Materials and GreenManufacturing at Yantai (AMGM2024F18); China Postdoctoral Science Foundation and the NationalNatural Science Foundation of China (21838004);

Fulltext license: CC BY

Available from: 2025-03-27 Created: 2025-03-27 Last updated: 2025-11-28Bibliographically approved
Wu, Z., Prakash, B. & Shi, Y. (2025). Rapid and simple synthesis of lignosulfonate-based hydrogel as green lubricating grease with enhanced tribological performance. International Journal of Biological Macromolecules, 318, Article ID 145252.
Open this publication in new window or tab >>Rapid and simple synthesis of lignosulfonate-based hydrogel as green lubricating grease with enhanced tribological performance
2025 (English)In: International Journal of Biological Macromolecules, ISSN 0141-8130, E-ISSN 1879-0003, Vol. 318, article id 145252Article in journal (Refereed) Published
Abstract [en]

With growing environmental concerns and resource depletion, developing green lubricants is essential. This study presents a lignosulfonate (LS)-based hydrogel grease, synthesized via a one-step, eco-friendly process at room temperature. Ammonium persulfate (APS) initiated polymerization and crosslinking, with ferric chloride (FeCl₃) as a secondary crosslinker. The 15 % LS hydrogel reduced the coefficient of friction (COF) by 37.5 % and wear volume by 31.25 % compared to the 0 % LS sample. A chemically adsorbed tribofilm, rich in oxygen and sulfur, formed on worn surfaces, enhancing lubrication and wear resistance. This study highlights LS hydrogels as promising green lubricants, offering improved tribological performance and environmental sustainability.

Place, publisher, year, edition, pages
Elsevier B.V., 2025
Keywords
Lignosulfonate, Hydrogel, Grease, Tribology
National Category
Other Mechanical Engineering
Research subject
Machine Elements
Identifiers
urn:nbn:se:ltu:diva-113936 (URN)10.1016/j.ijbiomac.2025.145252 (DOI)001517352300001 ()40517874 (PubMedID)2-s2.0-105008505329 (Scopus ID)
Funder
Swedish Research Council Formas, 2020-01258, 2022-01047
Note

Validerad;2025;Nivå 2;2025-06-30 (u5);

Full text license: CC BY 4.0;

Available from: 2025-06-30 Created: 2025-06-30 Last updated: 2025-11-28Bibliographically approved
Wang, D., Claesson, P., Zhang, F., Pan, J., An, R. & Shi, Y. (2025). Recent findings on lignin-based wear and corrosion resistance coatings. Corrosion reviews, 43(2), 157-174
Open this publication in new window or tab >>Recent findings on lignin-based wear and corrosion resistance coatings
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2025 (English)In: Corrosion reviews, ISSN 0334-6005, E-ISSN 2191-0316, Vol. 43, no 2, p. 157-174Article, review/survey (Refereed) Published
Abstract [en]

The requirement for sustainable and environmentally friendly materials has led to the exploration of lignin as a potential candidate for protective coatings in various industrial applications. Recent researches demonstrate the feasibility of lignin-based coatings for enhancing wear and corrosion resistance. The lignin improved the coating’s barrier properties and prevented corrosive electrolytes from contacting the metal. The lignin additives also functionalised wear resistance coating. This review points out the improvements in using lignin extraction to produce high-quality materials suitable for corrosion and wear resistance coating purposes. However, the application of lignin in coatings faces significant challenges, primarily due to its heterogeneous and complex nature, which complicates the attainment of uniform and reliable coating qualities. Moreover, it emphasises the need for further studies on lignin to harness lignin’s potential. Future research needs include the development of standardised methods for lignin characterisation and modification, the exploration of novel lignin-based composites and the evaluation of lignin coatings in real-world applications. This review probes into the burgeoning field of lignin-based coatings, evaluating their potential for wear and corrosion resistance, and discusses the current state of research, challenges and future directions in this promising area.

Place, publisher, year, edition, pages
De Gruyter Open, 2025
Keywords
lignin, coating, corrosion, wear
National Category
Other Materials Engineering
Research subject
Machine Elements
Identifiers
urn:nbn:se:ltu:diva-108448 (URN)10.1515/corrrev-2024-0087 (DOI)001382287300001 ()2-s2.0-85213283677 (Scopus ID)
Funder
Swedish Research Council Formas, 2019-00904Swedish Research Council Formas, 2022-01988Swedish Research Council Formas, 2022-01047Swedish Research Council, 2019-04941Swedish Research Council, 2023-04962
Note

Validerad;2025;Nivå 2;2025-06-30 (u5);

Fulltext license: CC BY

Available from: 2024-08-05 Created: 2024-08-05 Last updated: 2025-10-21Bibliographically approved
Ge, B., Liang, D., Lei, Y., Zhang, Y., Liu, Y., Wu, W., . . . Zhao, J. (2025). Self-powered, online, highly sensitive lubricating oil acidity monitoring driven by a triboelectric sensor. Journal of Materials Chemistry A, 13(26), 20394-20403
Open this publication in new window or tab >>Self-powered, online, highly sensitive lubricating oil acidity monitoring driven by a triboelectric sensor
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2025 (English)In: Journal of Materials Chemistry A, ISSN 2050-7488, E-ISSN 2050-7496, Vol. 13, no 26, p. 20394-20403Article in journal (Refereed) Published
Place, publisher, year, edition, pages
Royal Society of Chemistry, 2025
National Category
Other Mechanical Engineering
Research subject
Machine Elements
Identifiers
urn:nbn:se:ltu:diva-113034 (URN)10.1039/d5ta00241a (DOI)001499966700001 ()2-s2.0-105007452898 (Scopus ID)
Note

Validerad;2025;Nivå 2;2025-07-03 (u2);

Funder: National Natural Science Foundation of China (52275170, U24A20114); Tribology Science Fund ofthe State Key Laboratory of Tribology in Advanced Equipment (SKLTKF24A05);

A correction is available for this publication, please see: Bin G., Liang D., Lei Y. et al. Correction to: Self-powered, online, highly sensitive lubricating oil acidity monitoring driven by a triboelectric sensor. J. Mater. Chem. A (2025). https://doi.org/10.1039/D5TA90139A

Available from: 2025-06-09 Created: 2025-06-09 Last updated: 2025-10-21Bibliographically approved
Choi, D., Jeong, C. K., Zhao, J., Shi, Y. & Baik, J. M. (2025). Strategies for enhancing the output of nanogenerators. MRS bulletin, 50, 315-326
Open this publication in new window or tab >>Strategies for enhancing the output of nanogenerators
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2025 (English)In: MRS bulletin, ISSN 0883-7694, E-ISSN 1938-1425, Vol. 50, p. 315-326Article, review/survey (Refereed) Published
Abstract [en]

Triboelectric nanogenerators (TENGs) generate electricity through contact electrification. However, the output power is limited by several factors across materials, device design, and mechanical systems. This article aims to analyze several strategies for enhancing the outputs of TENGs across four key aspects: (1) The fundamentals of charge generation to establish effective strategies for designing or selecting tribo-materials, including recent practical approaches to surface and bulk modifications; (2) structural designs that maximize TENG output; (3) the output enhancement strategies tailored to different types of mechanical energy for practical applications; and (4) mechanical systems that effectively modulate external mechanical energy to increase TENG output. Finally, we provide a future outlook, highlighting open opportunities and remaining challenges for TENGs.

Place, publisher, year, edition, pages
Springer Nature, 2025
National Category
Other Mechanical Engineering
Research subject
Machine Elements
Identifiers
urn:nbn:se:ltu:diva-111806 (URN)10.1557/s43577-025-00862-6 (DOI)001424211400001 ()2-s2.0-85219508902 (Scopus ID)
Note

Validerad;2025;Nivå 2;2025-03-03 (u5);

Funder: Korean Ministry of Science and ICT (RS-2024–00448865, 2022R1A4A3032923);

Available from: 2025-03-03 Created: 2025-03-03 Last updated: 2025-10-21Bibliographically approved
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