Kinetically Stable and Highly Ordered Two-Dimensional CN2 Crystal Structures

Nolkemper K, Antonietti M, Kühne TD, Ghasemi SA (2024)

Publication Type: Journal article

Publication year: 2024

Journal

Journal of Physical Chemistry C American Chemical Society

Book Volume: 128

Pages Range: 330-338

Journal Issue: 1

DOI: 10.1021/acs.jpcc.3c03539

Abstract

We present three dynamically and thermally stable polymorphs of CN2, which we identify through a systematic, multistep, and comprehensive structure search. They consist of nitrogen-rich structural motifs and modestly large pores. Kinetic stability is examined through long-term molecular dynamical simulations at an elevated temperature, where the interatomic interactions are treated using a new machine learning potential. Using density functional theory, we demonstrate their structural and electronic properties and compare them to polymorphs already available in the literature. The proposed structures are considerably more thermodynamically stable than their counterparts while desirably exhibiting energy levels suitable for photocatalytic water splitting. Also, calculations of enthalpy up to a modest value of external pressure show that the predicted polymorphs are thermodynamically more favorable than the previously proposed structures for high-pressure CN2

Involved external institutions

Universität Paderborn DE Germany (DE) Max-Planck-Institut für Kolloid- und Grenzflächenforschung / Max Planck Institute of Colloids and Interfaces DE Germany (DE) Center for Advanced Systems Understanding (CASUS) DE Germany (DE)

How to cite

APA:

Nolkemper, K., Antonietti, M., Kühne, T.D., & Ghasemi, S.A. (2024). Kinetically Stable and Highly Ordered Two-Dimensional CN2 Crystal Structures. Journal of Physical Chemistry C, 128(1), 330-338. https://dx.doi.org/10.1021/acs.jpcc.3c03539

MLA:

Nolkemper, Karlo, et al. "Kinetically Stable and Highly Ordered Two-Dimensional CN2 Crystal Structures." Journal of Physical Chemistry C 128.1 (2024): 330-338.

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