Proceedings of the International Conference Recent Advances in Materials, Processes and Technology for Sustainability (RAMPTS 2025)

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Janus MoWC MXene for Efficient Nitrogen Reduction: A DFT Study

Authors
Anju Rajan1, Raghu Chatanathodi1, *
1Department of Physics, National Institute of Technology Calicut, Kerala, Kozhikode, India
*Corresponding author. Email: raghuc@nitc.ac.in
Corresponding Author
Raghu Chatanathodi
Available Online 25 December 2025.
DOI
10.2991/978-94-6463-922-3_2How to use a DOI?
Keywords
Density Functional Theory; MXenes; Nitrogen Reduction Reaction
Abstract

In this study, we report the design and investigation of a Janus MoWC monolayer, derived from pristine Mo2C MXene through first-principles calculations based on density functional theory (DFT). By introducing compositional asymmetry in the MXene structure, we aim to tune its electronic and catalytic properties for enhanced nitrogen reduction reaction (NRR) performance. The thermal and dynamical stabilities of the Janus MoWC monolayer are systematically evaluated, confirming that the material is both stable and viable for catalytic applications. Our calculations reveal that the asymmetric structure significantly strengthens the adsorption of N2 molecules compared to its pristine counterpart, thereby facilitating the activation of the inert N≡N bond. The analysis of the NRR pathways shows that the Janus MoWC monolayer prefers an enzymatic mechanism, with a free energy change of only 0.52 eV for the rate determining step. The enhanced N₂ adsorption capacity, coupled with favorable energetics and robust structural stability, suggests that the Janus MoWC monolayer could serve as an effective catalyst for sustainable ammonia production.

Copyright
© 2025 The Author(s)
Open Access
Open Access This chapter is licensed under the terms of the Creative Commons Attribution-NonCommercial 4.0 International License (http://creativecommons.org/licenses/by-nc/4.0/), which permits any noncommercial use, sharing, adaptation, distribution and reproduction in any medium or format, as long as you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons license and indicate if changes were made.

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Volume Title
Proceedings of the International Conference Recent Advances in Materials, Processes and Technology for Sustainability (RAMPTS 2025)
Series
Atlantis Highlights in Material Sciences and Technology
Publication Date
25 December 2025
ISBN
978-94-6463-922-3
ISSN
2590-3217
DOI
10.2991/978-94-6463-922-3_2How to use a DOI?
Copyright
© 2025 The Author(s)
Open Access
Open Access This chapter is licensed under the terms of the Creative Commons Attribution-NonCommercial 4.0 International License (http://creativecommons.org/licenses/by-nc/4.0/), which permits any noncommercial use, sharing, adaptation, distribution and reproduction in any medium or format, as long as you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons license and indicate if changes were made.

Cite this article

risenwbib
TY  - CONF
AU  - Anju Rajan
AU  - Raghu Chatanathodi
PY  - 2025
DA  - 2025/12/25
TI  - Janus MoWC MXene for Efficient Nitrogen Reduction: A DFT Study
BT  - Proceedings of the International Conference Recent Advances in Materials, Processes and Technology for Sustainability (RAMPTS 2025)
PB  - Atlantis Press
SP  - 7
EP  - 20
SN  - 2590-3217
UR  - https://doi.org/10.2991/978-94-6463-922-3_2
DO  - 10.2991/978-94-6463-922-3_2
ID  - Rajan2025
ER  -