As a common volatile organic compound,benzene(C_(6)H_(6)) exists in home decoration pollution gas widely,which causes great harm to the environment and human health.Therefore,it is necessary to rationally design advan...As a common volatile organic compound,benzene(C_(6)H_(6)) exists in home decoration pollution gas widely,which causes great harm to the environment and human health.Therefore,it is necessary to rationally design advanced materials with high selectivity to detect and capture C_(6)H_(6).Herein,combined with the d-band center theory and cohesive energy,a new two-dimensional metal-organic framework material,Ni-doped hexaaminobenzene-based coordination polymer(Ni-HAB-CP)is designed,and its application potential as a C_(6)H_(6) sensor are systematically investigated by using first principles calculation.The result shows that Ni-HAB-CP has a strong adsorption for C_(6)H_(6) without any additional method.In addition,NiHAB-CP can maintain good conductivity before and after adsorption,and C_(6)H_(6) can be easily desorbed from the surface of Ni-HAB-CP by charge control.Moreover,the I-V curve calculated by Atomistix Toolkit(ATK)reveals that Ni-HAB-CP has high sensitivity and selectivity to C_(6)H_(6).Hence,Ni-HAB-CP is expected to be used as a potential material for a highly efficient and recyclable C_(6)H_(6) sensor in the future.The calculation and analysis methods used in this paper could provide a certain theoretical basis and reference for the future research of gas sensors.展开更多
基金National Natural Science Foundation of China(No.51471124 and U1766216)National Key R&D Program of China(No.2018YFB0905600)+2 种基金Natural Science Foundation of Shaanxi Province,China(Nos.2019JM-189and 2020JM-218)the Fundamental Research Funds for the Central Universities(No.CHD300102311405)HPC platform,Xi’an Jiaotong University。
文摘As a common volatile organic compound,benzene(C_(6)H_(6)) exists in home decoration pollution gas widely,which causes great harm to the environment and human health.Therefore,it is necessary to rationally design advanced materials with high selectivity to detect and capture C_(6)H_(6).Herein,combined with the d-band center theory and cohesive energy,a new two-dimensional metal-organic framework material,Ni-doped hexaaminobenzene-based coordination polymer(Ni-HAB-CP)is designed,and its application potential as a C_(6)H_(6) sensor are systematically investigated by using first principles calculation.The result shows that Ni-HAB-CP has a strong adsorption for C_(6)H_(6) without any additional method.In addition,NiHAB-CP can maintain good conductivity before and after adsorption,and C_(6)H_(6) can be easily desorbed from the surface of Ni-HAB-CP by charge control.Moreover,the I-V curve calculated by Atomistix Toolkit(ATK)reveals that Ni-HAB-CP has high sensitivity and selectivity to C_(6)H_(6).Hence,Ni-HAB-CP is expected to be used as a potential material for a highly efficient and recyclable C_(6)H_(6) sensor in the future.The calculation and analysis methods used in this paper could provide a certain theoretical basis and reference for the future research of gas sensors.
