纳米片
化学
分子
化学物理
吸附
原子轨道
接受者
小分子
电子
计算化学
物理化学
物理
凝聚态物理
有机化学
生物化学
量子力学
作者
A. Bafekry,Mitra Ghergherehchi,S. Farjami Shayesteh,F. M. Peeters
标识
DOI:10.1016/j.chemphys.2019.110442
摘要
Using first-principles calculations we investigate the interaction of various molecules, including H2,N2,CO,CO2,H2O,H2S,NH3,CH4 with a C3N nanosheet. Due to the weaker interaction between H2,N2,CO,CO2,H2O,H2S,NH3 and CH4 molecules with C3N, the adsorption energy is small and does not yield any significant distortion of the C3N lattice and the molecules are physisorbed. Calculated charge transfer shows that these molecules act as weak donors. However, adsorption of O2,NO,NO2 and SO2 molecules are chemisorbed, they receive electrons from C3N and act as a strong acceptor. They interact strongly through hybridizing its frontier orbitals with the p-orbital of C3N, modifying the electronic structure of C3N. Our theoretical studies indicate that C3N-based sensor has a high potential for O2,NO,NO2 and SO2 molecules detection.
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