@article {49389,
	title = {High-capacity V2N MXene for multivalent ion batteries: an Ab initio study},
	journal = {Journal of Physical Chemistry C},
	volume = {128},
	year = {2024},
	month = {JUL},
	pages = {12840-12848},
	type = {Article},
	abstract = {<p>
	In this study, the electrochemical energy storage properties of V2N MXene as an electrode material for multivalent zinc (Zn2+) and calcium (Ca2+) ion rechargeable batteries have been studied using first-principles computations. Various properties like band structure, adsorption energy, diffusion kinetics, and open-circuit voltage are investigated using density functional theory. V2N MXene demonstrates metallic properties with a high structural stability and low diffusion barriers. Remarkably, Zn (976.4 mA h/g) and Ca (770.8 mA h/g)-adsorbed V2N MXene layers exhibit better storage capacity than the reported ones (517 mA h/g for zinc-intercalated CC@MnO2@Ti3C2TX and 598.63 mA h/g for calcium-intercalated V3C2/graphene). These findings make V2N MXene a highly promising cathode material for zinc and an anode material for calcium-ion batteries.</p>
},
	issn = {1932-7447},
	doi = {10.1021/acs.jpcc.4c03063},
	author = {Saharan, Sunita and Ghanekar, Umesh and Shivankar, Bhavana R. and Meena, Shweta}
}
