Salvato in:
| Autori principali: | , , , , , , , , , , , , , |
|---|---|
| Natura: | Preprint |
| Pubblicazione: |
2025
|
| Soggetti: | |
| Accesso online: | https://arxiv.org/abs/2501.15390 |
| Tags: |
Aggiungi Tag
Nessun Tag, puoi essere il primo ad aggiungerne!!
|
| _version_ | 1866909466521239552 |
|---|---|
| author | Oyeniran, Noah Chowdhury, Oyshee Hu, Chongze Dumitrica, Traian Ganesh, Panchapakesan Jakowski, Jacek Chen, Zhongfang Unocic, Raymond R. Naguib, Michael Meunier, Vincent Gogotsi, Yury Kent, Paul R. C. Sumpter, Bobby G. Huang, Jingsong |
| author_facet | Oyeniran, Noah Chowdhury, Oyshee Hu, Chongze Dumitrica, Traian Ganesh, Panchapakesan Jakowski, Jacek Chen, Zhongfang Unocic, Raymond R. Naguib, Michael Meunier, Vincent Gogotsi, Yury Kent, Paul R. C. Sumpter, Bobby G. Huang, Jingsong |
| contents | Two-dimensional (2D) transition metal carbides and nitrides, known as MXenes, possess unique physical and chemical properties, enabling diverse applications in fields ranging from energy storage to communication, catalysis, sensing, healthcare, and beyond. The transition metal and nonmetallic atoms in MXenes can exhibit distinct coordination environments, potentially leading to a wide variety of 2D phases. Despite extensive research and significant advancements, a fundamental understanding of MXenes' phase diversity and its relationship with their hierarchical precursors, including intermediate MAX phases and parent bulk phases, remains limited. Using high-throughput modeling based on first-principles density functional theory, we unveil a wide range of MXenes and comprehensively evaluate their relative stabilities across a large chemical space. The key lies in considering both octahedral and trigonal prismatic coordination environments characteristic of various bulk phases. Through this comprehensive structural library of MXenes, we uncover a close alignment between the phase stability of MXenes and that of their hierarchical 3D counterparts. Building on this, we demonstrate a new design strategy where the atomic coordination environments in parent bulk phases can serve as reliable predictors for the design of MXenes, reducing reliance on intermediate MAX phases. Our study significantly expands the landscape of MXenes, at least doubling the number of possible structures. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2501_15390 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | A Panoramic View of MXenes via a New Design Strategy Oyeniran, Noah Chowdhury, Oyshee Hu, Chongze Dumitrica, Traian Ganesh, Panchapakesan Jakowski, Jacek Chen, Zhongfang Unocic, Raymond R. Naguib, Michael Meunier, Vincent Gogotsi, Yury Kent, Paul R. C. Sumpter, Bobby G. Huang, Jingsong Materials Science Mesoscale and Nanoscale Physics Two-dimensional (2D) transition metal carbides and nitrides, known as MXenes, possess unique physical and chemical properties, enabling diverse applications in fields ranging from energy storage to communication, catalysis, sensing, healthcare, and beyond. The transition metal and nonmetallic atoms in MXenes can exhibit distinct coordination environments, potentially leading to a wide variety of 2D phases. Despite extensive research and significant advancements, a fundamental understanding of MXenes' phase diversity and its relationship with their hierarchical precursors, including intermediate MAX phases and parent bulk phases, remains limited. Using high-throughput modeling based on first-principles density functional theory, we unveil a wide range of MXenes and comprehensively evaluate their relative stabilities across a large chemical space. The key lies in considering both octahedral and trigonal prismatic coordination environments characteristic of various bulk phases. Through this comprehensive structural library of MXenes, we uncover a close alignment between the phase stability of MXenes and that of their hierarchical 3D counterparts. Building on this, we demonstrate a new design strategy where the atomic coordination environments in parent bulk phases can serve as reliable predictors for the design of MXenes, reducing reliance on intermediate MAX phases. Our study significantly expands the landscape of MXenes, at least doubling the number of possible structures. |
| title | A Panoramic View of MXenes via a New Design Strategy |
| topic | Materials Science Mesoscale and Nanoscale Physics |
| url | https://arxiv.org/abs/2501.15390 |