Herein we have investigated the interaction between hydrazoic acid(HN3) and a pristine graphyne system based on density functional theory(DFT) method using generalized gradient approximation. The van der Waals dispers...Herein we have investigated the interaction between hydrazoic acid(HN3) and a pristine graphyne system based on density functional theory(DFT) method using generalized gradient approximation. The van der Waals dispersion correction is also considered for predicting the possibility of using the graphyne system for detection of hydrazoic acid. Pristine graphyne has a band gap of 0.453 eV, which decreases to 0.424 eV when HN3 is adsorbed on graphyne. The electrical conductivity of HN3-adsorbed graphyne is greater than that of its pristine counterpart. Charge transfer analysis reveals that the HN3-adsorbed graphyne system behaves as an n-type semiconductor; however, its pristine analogue acts as an intrinsic semiconductor. Pristine graphyne has zero dipole moment; however, its interaction with HN3 increases its dipole moment. The electronic properties of graphyne is significantly influenced by the presence of HN3, leading to the possibility of designing graphyne-based sensors for HN3 detection.展开更多
The permselectivity of H2/O2, H2/N2, H2/CO, and H2/CH4 mixtures passing a graphdiyne membrane is studied by molecular dynamics simulations. At pressure range of 0.047-4.5 GPa, H2 can pass the graphdiyen membrane quick...The permselectivity of H2/O2, H2/N2, H2/CO, and H2/CH4 mixtures passing a graphdiyne membrane is studied by molecular dynamics simulations. At pressure range of 0.047-4.5 GPa, H2 can pass the graphdiyen membrane quickly, while all the O2, N2, CO, and CH4 molecules are blocked. At pressure of 47 kPa, the hydrogen flow is 7 mol/m^2s. With increase of pressure, the hydrogen flow goes up, and reaches maximum of 6×10^5 mol/m^2s at 1.5 GPa. Compared to other known membranes, graphdiyne can be used for means of hydrogen purification with the best balance of high selectivity and high permeance.展开更多
文摘Herein we have investigated the interaction between hydrazoic acid(HN3) and a pristine graphyne system based on density functional theory(DFT) method using generalized gradient approximation. The van der Waals dispersion correction is also considered for predicting the possibility of using the graphyne system for detection of hydrazoic acid. Pristine graphyne has a band gap of 0.453 eV, which decreases to 0.424 eV when HN3 is adsorbed on graphyne. The electrical conductivity of HN3-adsorbed graphyne is greater than that of its pristine counterpart. Charge transfer analysis reveals that the HN3-adsorbed graphyne system behaves as an n-type semiconductor; however, its pristine analogue acts as an intrinsic semiconductor. Pristine graphyne has zero dipole moment; however, its interaction with HN3 increases its dipole moment. The electronic properties of graphyne is significantly influenced by the presence of HN3, leading to the possibility of designing graphyne-based sensors for HN3 detection.
基金V. ACKNOWLEDGMENTS This work was supported by the National Natu- ral Science Foundation of China （No.20603032 and 20733004）, the National Key Basic Research Program （No.2011CB921400）, the Foundation of National Excellent Doctoral Dissertation of China （No.200736）, the Fundamental Research Funds for the Central Universities （No.WK2340000006 and No.WK2060140005）, and the Shanghai Supercomputer Center, the USTC-HP HPC Project, and the SCCAS.
文摘The permselectivity of H2/O2, H2/N2, H2/CO, and H2/CH4 mixtures passing a graphdiyne membrane is studied by molecular dynamics simulations. At pressure range of 0.047-4.5 GPa, H2 can pass the graphdiyen membrane quickly, while all the O2, N2, CO, and CH4 molecules are blocked. At pressure of 47 kPa, the hydrogen flow is 7 mol/m^2s. With increase of pressure, the hydrogen flow goes up, and reaches maximum of 6×10^5 mol/m^2s at 1.5 GPa. Compared to other known membranes, graphdiyne can be used for means of hydrogen purification with the best balance of high selectivity and high permeance.
