A novel T-C3N and seawater desalination. Issue 8 (18th February 2020)

• Record Type: Journal Article
• Authors: Zhou, Jia-Qi; Li, Lei; Fu, Cong; Wang, Jian; Fu, Peng; Kong, Chui-Peng; Bai, Fu-Quan; Eglitis, Roberts I.; Zhang, Hong-Xing; Jia, Ran
• Is Part Of: Nanoscale. Volume 12:Issue 8(2020)
• Page Start: 5055
• Page End: 5066
• Publication Date: 2020-02-18
• Subjects: Nanoscience -- Periodicals; Nanotechnology -- Periodicals; 620.505
• DOI: 10.1039/c9nr08108a
• Languages: English
• ISSNs: 2040-3364

Abstract

Abstract : A novel stable carbonitride, T-C3 N, is theoretically predicted and verified. The monolayer T-C3 N possesses great potential in seawater desalination. Abstract : A structurally stable stacked multilayer carbonitride is predicted with the aid of ab initio calculations. This carbonitride consists of C3 N tetrahedra, and is similar to T-carbon and thus named T-C3 N. Its 2-dimensional (2D) monolayer is also carefully investigated in this work. The studies on electronic properties reveal that bulk and 2D T-C3 N are insulators with a 5.542 eV indirect band gap and a 5.741 eV direct band gap, respectively. However, the monolayer T-C3 N exhibits an excellent uniform porosity. Its 5.50 Å pore size is perfect for water nanofiltration. The adsorption and permeation of water molecules on the monolayer T-C3 N are investigated. Its promising potential application in highly efficient nanofiltration membranes for seawater desalination is discussed.