The tesseract in two dimensional materials, a DFT approach. Issue 15 (27th February 2020)

• Record Type: Journal Article
• Authors: Zhou, Long; Zhang, Guanglong; Xiu, Fangyuan; Xia, Shuwei; Yu, Liangmin
• Is Part Of: RSC advances. Volume 10:Issue 15(2020)
• Page Start: 8618
• Page End: 8627
• Publication Date: 2020-02-27
• Subjects: Chemistry -- Periodicals; 540.5
• DOI: 10.1039/c9ra10696k
• Languages: English
• ISSNs: 2046-2069

Abstract

Abstract : The tesseract contained 2D material, C24 Se12, is an effective molecular sieve with high selectivity to recover helium from natural gas under ambient conditions. Abstract : A series of novel two-dimensional materials inspired from a 4D polytope, tesseract, have been proposed by density functional theory (DFT) based computations. Both C24 X12 and C16 X16 (X = O, S and Se) are found to have great thermodynamic and dynamic stabilities, and C24 X12 exhibited excellent thermal stability up to 1000 K. All these 2D crystals are semiconductors with 2.17 eV to 3.35 eV band gaps at the HSE06 theoretical level, except for C24 S12 (4.14 eV energy gap). Moreover, the intrinsic pore sizes of C24 Se12 are suitable to sieve He from the He/CH4 mixture, with over 80% separation ratio and nearly 100% selectivity. Our findings not only enlarged the boundary of the 2D family, but also offered another potential method to recover helium from natural gas at ambient conditions.