How Phase-Resolved Finite Element Modeling Reveals Electronic Transport Pathways in Hierarchical MoSe2@CoSe/N-Doped Carbon Nanocomposites

Advanced transition metal selenide nanocomposites have emerged as promising materials for sodium-ion batteries and hydrogen evolution electrocatalysis because they combine high theoretical capacity with excellent catalytic activity. Nevertheless, understanding how electrons move through these complex multiphase architectures remains a major scientific challenge. Conventional electrochemical characterization typically provides only bulk-averaged information and cannot distinguish the individual transport roles of each constituent phase. The reviewed study addresses this limitation by integrating experimental observations with phase-resolved three-dimensional finite element modeling to investigate electronic transport in hierarchical MoSe₂@CoSe/N-doped carbon nanocomposites. The computational framework enables quantitative visualization of current pathways, phase-specific conductivity contributions, and nanoscale transport bottlenecks, providing valuable design insights for next-generation energy storage and electrocatalytic materials.

Bibliographic Information

Item	Information
Article Title	Phase-Resolved Finite Element Modeling of Electronic Transport in Hierarchical MoSe₂@CoSe/N-Doped Carbon Nanocomposites for Energy Storage and Electrocatalysis
Authors	Mohamed Abu Shuheil; Tahani Abdul aziz jaffar Alsandook; Rekha M. M.; Subhashree Ray; Talal Aziz Qassem; T. Krithiga; Renu Sharma; Prakhar Tomar; Shayan Amiri
Journal	Engineering Reports
Volume	8
Issue
Publication Year	2026
Article Number	e70709
DOI	10.1002/eng2.70709
Publisher	John Wiley & Sons Ltd.
License	Creative Commons Attribution (CC BY)
ISSN	2577-8196
Keywords	electronic transport; energy storage and electrocatalysis; finite element analysis; hierarchical nanocomposites; phase-resolved modeling; transition metal selenides

Research Background

Sodium-ion batteries (SIBs) and hydrogen evolution reaction (HER) electrocatalysts have attracted increasing attention as sustainable energy technologies. Layered transition metal dichalcogenides, particularly MoSe₂, possess attractive electrochemical properties but suffer from poor intrinsic electrical conductivity and structural instability during repeated cycling. Previous research has demonstrated that combining MoSe₂ with conductive CoSe phases and N-doped carbon frameworks substantially improves electrochemical performance by enhancing charge transport and mechanical stability.

Despite these advances, the mechanisms governing electronic transport inside hierarchical multiphase nanocomposites remain insufficiently understood. Conventional techniques such as electrochemical impedance spectroscopy provide only averaged electrical information and cannot distinguish the individual contributions of each phase or identify localized transport bottlenecks. Consequently, optimizing composite architecture has largely relied on empirical trial-and-error approaches.

To overcome these limitations, the study develops a phase-resolved finite element modeling framework that reconstructs a realistic three-dimensional representative volume element based on experimentally reported structural data. The computational model enables explicit simulation of electronic current redistribution among MoSe₂, CoSe, and N-doped carbon, providing a predictive understanding of structure–transport–performance relationships.

Research Objective

Develop a realistic three-dimensional finite element model for hierarchical MoSe₂@CoSe/N-doped carbon nanocomposites.
Quantitatively separate the electronic transport contributions of MoSe₂, CoSe, and N-doped carbon phases.
Identify nanoscale electrical bottlenecks and current redistribution pathways.
Validate numerical predictions using experimentally reported electrochemical performance metrics.
Establish predictive design principles for hierarchical selenide-based materials used in energy storage and electrocatalysis.

Why This Research Matters

Moves beyond bulk measurements. The modeling framework reveals phase-specific transport behavior that cannot be resolved experimentally.
Improves materials engineering. Understanding current redistribution supports rational optimization of composite architecture.
Supports multifunctional materials. The same nanocomposite can simultaneously serve as a battery electrode and an electrocatalyst.
Reduces empirical design. Predictive simulations minimize dependence on repeated synthesis and experimental optimization.
Provides transferable methodology. The framework may be adapted to other hierarchical electrode materials and multiphase nanostructures.

Research Methodology

The study employed a physics-based computational approach that integrates experimental structural information with three-dimensional finite element modeling (FEM) to investigate electronic transport inside hierarchical MoSe₂@CoSe/N-doped carbon nanocomposites. Rather than developing a new experimental material, the researchers reconstructed a representative volume element (RVE) from previously reported structural characterization data and used COMSOL Multiphysics to simulate steady-state electronic conduction under realistic operating conditions.

Overall Modeling Workflow

The numerical framework followed four sequential stages:

Three-dimensional geometry reconstruction from experimentally reported morphology.
Assignment of phase-dependent electrical properties and interfacial conditions.
Finite element simulation of electronic transport under steady-state conditions.
Validation of numerical predictions using published electrochemical performance metrics.

Geometry Reconstruction

A realistic representative volume element was reconstructed to reproduce the hierarchical mesoporous architecture of the optimized MoSe₂@CoSe/N-doped carbon composite. The model incorporated hollow MoSe₂ nanorods, vertically oriented CoSe nanosheets, and a conformal N-doped carbon coating. Most geometric dimensions were derived directly from previously reported SEM, TEM, and HRTEM observations, while only a limited number of computational parameters were introduced where experimental measurements were unavailable.

Material Properties

Each constituent phase was assigned its own electrical conductivity based on experimentally supported literature values. The model explicitly distinguished the transport characteristics of MoSe₂, CoSe, and N-doped carbon, enabling quantitative separation of their respective contributions to the overall electronic conductivity of the composite.

Finite Element Simulation

Electronic transport was modeled under steady-state conditions using COMSOL Multiphysics 6.2 through the Electric Currents interface. The governing equations consisted of Ohm's law and the Laplace equation, assuming purely ohmic electronic conduction. A small electrical potential difference was applied along the longitudinal direction of the representative volume element to simulate electron flow through the hierarchical nanostructure while maintaining operation within the linear response regime.

Boundary Conditions

The inlet boundary was maintained at ground potential, whereas a constant electrical potential was applied at the outlet. Lateral surfaces were treated as electrically insulated to prevent artificial current leakage. Perfect electrical continuity was assumed across the interfaces between MoSe₂, CoSe, and N-doped carbon in the base model, while additional sensitivity analyses evaluated the influence of possible interfacial resistance.

Mesh Convergence

To ensure numerical reliability, the authors performed a mesh convergence analysis using progressively refined tetrahedral meshes. The selected mesh density produced stable predictions for effective conductivity and potential gradients while maintaining computational efficiency, indicating that the numerical results were independent of mesh resolution.

Model Validation

The numerical model was quantitatively validated against experimentally reported electrochemical measurements, including effective electronic conductivity, internal potential gradients, capacity retention during long-term cycling, and current distribution characteristics. The simulated values closely matched the reported experimental metrics, supporting the predictive capability of the computational framework.

Key Findings

Phase-Resolved Modeling Successfully Distinguished Electronic Transport Pathways

The finite element simulations clearly demonstrated that electronic transport within the hierarchical nanocomposite is highly non-uniform. Instead of flowing evenly through the entire structure, electrons preferentially travel through interconnected conductive pathways formed by the N-doped carbon matrix and CoSe nanosheets, while MoSe₂ primarily functions as the electrochemically active host material.

N-Doped Carbon Dominated Electrical Conduction

Although the N-doped carbon phase occupied only a relatively small fraction of the total composite volume, it carried the largest proportion of the electronic current because of its superior intrinsic electrical conductivity and continuous conductive network. This finding highlights the critical role of conductive carbon frameworks in hierarchical electrode design.

CoSe Functioned as an Efficient Electronic Bridge

The CoSe nanosheets served as conductive bridges between MoSe₂ domains and the surrounding carbon network. Their presence shortened electron transport distances, improved phase connectivity, and reduced localized transport resistance throughout the composite architecture.

MoSe₂ Primarily Served as the Active Electrochemical Phase

Compared with CoSe and N-doped carbon, the MoSe₂ phase carried considerably less electronic current. Rather than acting as the principal conductive pathway, it mainly provided active sites for sodium-ion storage and electrocatalytic reactions while relying on neighboring conductive phases for efficient electron transport.

Hierarchical Architecture Produced Uniform Current Redistribution

The optimized nanocomposite exhibited highly uniform potential gradients and current distributions across the reconstructed structure. This homogeneous current redistribution minimized localized electrical hotspots and reduced internal resistive losses that commonly limit electrochemical performance.

Sensitivity Analysis Identified Critical Design Parameters

The simulations demonstrated that relatively small variations in phase composition or interfacial quality substantially influenced overall electronic conductivity. Reductions in conductive phase connectivity produced significant declines in transport performance, emphasizing the importance of maintaining continuous conductive networks during material synthesis.

Numerical Predictions Closely Matched Experimental Performance

Comparison with published electrochemical measurements showed excellent agreement between simulated and experimental results. Effective conductivity, internal potential gradients, current crowding behavior, and electrochemical stability all exhibited only minor deviations, demonstrating the robustness of the proposed modeling framework.

Scientific Contribution

Introduces a phase-resolved modeling framework. The study presents a three-dimensional finite element approach capable of explicitly distinguishing the electronic transport roles of individual phases within hierarchical MoSe₂@CoSe/N-doped carbon nanocomposites.
Provides quantitative insight into electronic conduction. Unlike conventional electrochemical measurements that report only bulk behavior, the proposed model identifies the contribution of each constituent phase to overall electrical conductivity.
Clarifies structure–transport relationships. The research demonstrates how phase distribution, conductive network connectivity, and interfacial quality collectively govern electron transport and electrochemical performance.
Establishes a predictive simulation methodology. The validated finite element framework enables researchers to evaluate transport behavior before material synthesis, supporting computationally guided materials engineering.
Bridges experimental observations and numerical modeling. By integrating published structural characterization with finite element analysis, the study creates a comprehensive structure–transport–performance framework for hierarchical electrode materials.
Provides transferable engineering principles. Although developed for MoSe₂@CoSe/N-doped carbon nanocomposites, the methodology can be extended to other multiphase energy storage and electrocatalytic materials.

Industrial Implications

Supports next-generation sodium-ion batteries. Improved understanding of electronic transport pathways can guide the development of high-performance battery electrodes with enhanced rate capability and cycling stability.
Benefits hydrogen production technologies. The transport optimization principles identified in this study may contribute to more efficient electrocatalysts for hydrogen evolution reactions.
Accelerates materials development. Predictive numerical modeling reduces dependence on repeated experimental trial-and-error during nanocomposite design.
Optimizes composite architecture. The findings provide practical guidance for balancing active materials with conductive phases to maximize electronic conductivity.
Reduces development cost. Computational optimization can decrease laboratory resources and shorten development cycles for advanced functional materials.
Supports digital materials engineering. The integration of experimental characterization and finite element simulation aligns with modern computational materials design strategies.
Facilitates scalable material optimization. The modeling framework may assist industrial researchers in evaluating numerous structural configurations before fabrication.

Research Limitations

The numerical model focuses exclusively on steady-state electronic transport and does not investigate transient electrochemical processes.
The simulations assume predominantly ohmic electronic conduction and neglect quantum transport and space-charge effects.
The representative geometry is reconstructed from previously published structural characterization rather than direct experimental observation of newly synthesized materials.
The computational framework primarily evaluates electronic conductivity and does not explicitly model ionic diffusion or coupled electrochemical reactions.
The study investigates a single hierarchical nanocomposite architecture, and the conclusions may require further verification for other material systems.
Several geometric and interfacial parameters were introduced as computational assumptions where direct experimental measurements were unavailable, although these assumptions were explicitly identified and evaluated through sensitivity analysis.

Future Research Opportunities

Develop fully coupled electrochemical models that simultaneously simulate electronic transport, ionic diffusion, and electrochemical reaction kinetics.
Extend the finite element framework to transient charging, discharging, and dynamic electrocatalytic operating conditions.
Investigate the influence of additional hierarchical architectures, pore structures, and phase distributions on transport efficiency.
Integrate machine learning with finite element modeling to accelerate optimization of multifunctional nanocomposite materials.
Evaluate the transport behavior of alternative transition metal dichalcogenides and related heterostructured electrode materials.
Incorporate mechanical deformation, thermal transport, and structural degradation into multiphysics simulations to improve long-term performance prediction.
Perform experimental validation using newly synthesized materials specifically designed according to the computational optimization results.
Develop predictive digital twins for hierarchical electrode materials that combine experimental characterization with real-time computational analysis.

Potential for Public Policy Citation

Although the study primarily advances computational materials science, its findings have broader relevance to policies supporting sustainable energy technologies, advanced manufacturing, and clean energy innovation. The ability to optimize multifunctional electrode materials through predictive numerical modeling may contribute to national strategies promoting energy-efficient storage systems, hydrogen technologies, and digital engineering approaches that reduce development costs while accelerating technological innovation.

The research also supports policy initiatives encouraging computational materials engineering and simulation-driven product development, which can reduce experimental waste, improve research efficiency, and strengthen the competitiveness of advanced manufacturing industries focused on renewable energy technologies.

Who Should Read This Paper?

Materials scientists studying transition metal selenides and hierarchical nanocomposites.
Researchers working on sodium-ion batteries and next-generation electrochemical energy storage.
Electrocatalysis researchers investigating hydrogen evolution reaction catalysts.
Computational scientists applying finite element methods to functional materials.
Nanotechnology researchers interested in multiphase transport phenomena.
Electrochemical engineers developing advanced electrode architectures.
Graduate students studying computational materials science and energy materials.
Industrial R&D engineers working on battery technology and clean energy systems.

Final Thoughts

This study demonstrates how phase-resolved finite element modeling can substantially improve understanding of electronic transport within hierarchical MoSe₂@CoSe/N-doped carbon nanocomposites. By explicitly separating the electronic roles of individual constituent phases and validating the computational predictions against reported experimental performance, the proposed framework provides a robust tool for investigating complex multiphase materials that are difficult to analyze using conventional electrochemical techniques alone.

Beyond its application to a specific nanocomposite, the research establishes a general computational methodology for linking material architecture with electronic transport behavior. The combination of realistic geometry reconstruction, phase-specific conductivity analysis, and quantitative validation offers valuable guidance for designing future multifunctional materials for energy storage and electrocatalytic applications while reducing reliance on empirical optimization strategies.

Suggested Citations

Teknomekanik (UNP) Style

Shuheil, M. A., Alsandook, T. A. J., M. M., R., Ray, S., Qassem, T. A., Krithiga, T., Sharma, R., Tomar, P., & Amiri, S. (2026). Phase-Resolved Finite Element Modeling of Electronic Transport in Hierarchical MoSe₂@CoSe/N-Doped Carbon Nanocomposites for Energy Storage and Electrocatalysis. Engineering Reports, 8, e70709. https://doi.org/10.1002/eng2.70709

APA (7th Edition)

IEEE Style

M. A. Shuheil et al., "Phase-Resolved Finite Element Modeling of Electronic Transport in Hierarchical MoSe₂@CoSe/N-Doped Carbon Nanocomposites for Energy Storage and Electrocatalysis," Engineering Reports, vol. 8, Art. no. e70709, 2026, doi:10.1002/eng2.70709.

Harvard Style

Shuheil, M.A., Alsandook, T.A.J., M. M., R., Ray, S., Qassem, T.A., Krithiga, T., Sharma, R., Tomar, P. & Amiri, S., 2026. Phase-Resolved Finite Element Modeling of Electronic Transport in Hierarchical MoSe₂@CoSe/N-Doped Carbon Nanocomposites for Energy Storage and Electrocatalysis. Engineering Reports, 8, e70709. Available at: https://doi.org/10.1002/eng2.70709.

Vancouver Style

Shuheil MA, Alsandook TAJ, M. M. R, Ray S, Qassem TA, Krithiga T, Sharma R, Tomar P, Amiri S. Phase-Resolved Finite Element Modeling of Electronic Transport in Hierarchical MoSe₂@CoSe/N-Doped Carbon Nanocomposites for Energy Storage and Electrocatalysis. Engineering Reports. 2026;8:e70709. doi:10.1002/eng2.70709.

Chicago (Author–Date)

Shuheil, Mohamed Abu, Tahani Abdul aziz jaffar Alsandook, Rekha M. M., Subhashree Ray, Talal Aziz Qassem, T. Krithiga, Renu Sharma, Prakhar Tomar, and Shayan Amiri. 2026. "Phase-Resolved Finite Element Modeling of Electronic Transport in Hierarchical MoSe₂@CoSe/N-Doped Carbon Nanocomposites for Energy Storage and Electrocatalysis." Engineering Reports 8: e70709. https://doi.org/10.1002/eng2.70709.

MLA (9th Edition)

Shuheil, Mohamed Abu, et al. "Phase-Resolved Finite Element Modeling of Electronic Transport in Hierarchical MoSe₂@CoSe/N-Doped Carbon Nanocomposites for Energy Storage and Electrocatalysis." Engineering Reports, vol. 8, 2026, article e70709. Wiley, https://doi.org/10.1002/eng2.70709.

Editorial Note

This article presents an independent scholarly review prepared for the Engineering Research Insights blog. The review is intended to summarize the objectives, methodology, major findings, scientific contributions, and broader implications of the published research in an accessible format for researchers, engineers, educators, and graduate students.

Readers are strongly encouraged to consult and cite the original research article when referring to experimental methods, numerical models, quantitative results, or scientific conclusions. The original publication remains the authoritative source of record.

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