Theoretical study of H2 separation performance of two-dimensional graphitic carbon oxide membrane |
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| Authors: | Lei Zhu Xiao Chang Daliang He Qingzhong Xue Ya Xiong Jianqiang Zhang Xilong Pan Wei Xing |
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| Affiliation: | 1. State Key Laboratory of Heavy Oil Processing, China University of Petroleum, Qingdao 266580, Shandong, PR China;2. College of Science, China University of Petroleum, Qingdao 266580, Shandong, PR China |
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| Abstract: | Membrane technology has been widely used for H2 separation. In this paper, we theoretically explored the H2 separation performance of graphitic carbon oxide (g-C2O) monolayer. The van-der-Waals-corrected density functional theory (DFT) calculations demonstrate that g-C2O monolayer is chemically inert to the studied gas molecules (H2, CO2, CO, N2, and CH4), and with a suitable pore size, the g-C2O monolayer shows an exceptionally high selectivity for H2/CO2 (CO, N2, and CH4) in a wide range of temperatures. In addition, the molecular dynamics (MD) simulations yield a high H2 permeance for the g-C2O monolayer at room temperature. With excellent selectivity and ultrahigh permeance, the g-C2O monolayer has great potential application in H2 separation. |
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| Keywords: | DFT calculations MD simulations Selectivity and permeance |
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