Abstract
In this work, we demonstrate, through first-principles calculations, the existence of a new family of copper-based MXenes. These add up new structures to the previously reported universe and span the interest of such 2D materials for applications in heterogeneous catalysis, ion-based batteries, sensors, biomedical applications, and so on. First, we propose the MXene-like structures: Cu2N, Cu2C, and Cu2O. Phonon spectra calculations confirmed their dynamical stability by showing just positive frequencies all through the 2D Brillouin zone. The new MXenes family displays metallic characteristics, mainly induced by the Cu-3d orbitals. Bader charge analysis and charge density differences depict bonds with ionic character in which Cu is positively charged, and the non-metal atom gets an anionic character. Also, we investigate the functionalization of the proposed structures with Cl, F, O, and OH groups. Results show that the H3 site is the most favorable for functionalization. In all cases, the non-magnetic nature and metallic properties of the pristine MXenes remain. Our results lay the foundations for the experimental realization of a new MXenes family.
Highlights
Atomic understanding of 2D systems is a critical factor to help in the nanoscale revolution
Double non-magnetic transition metal MXenes have been used as Li-storage anodes, in which surface storage is enhanced due to the ordered double-transition metal nature of the MXene layer[27]
Taking into account that MXenes come from the MAX phases -they can be synthesized- opens the door to include more members to the MXenes family
Summary
Atomic understanding of 2D systems is a critical factor to help in the nanoscale revolution. To mention, silicene2, germanene3, phosphorene4, borophene[5], and very recently, the plumbene m onolayer[6] All these systems with a great variety of properties and applications. The spectrum of applications that pristine MXenes bring is still under construction and could be complemented with the addition of new MXene structures In this way, several research groups are looking for new and novel MXenes with engineered properties through computational and experimental methods[18,19,20,21,22,23,24,25,26]. Theoretical investigations have demonstrated that the substitution of M atoms in the MXene phase by other metallic atoms is p ossible[32,33]; for example, T i3C2 has been modified by substituting Ti atoms with 3d, 4d, and 5d transition m etals[32]. Cu generates a high selectivity in hydrogenation processes due to its favored Cu–O interaction with the aldehyde molecules, whereas Pt is the hydrogen source
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