We propose and investigate a novel stable two-dimensional(2D)AlO_(2)with anomalous stoichiometric ratios based on first-principles calculation.2D AlO_(2)has metallic properties.It possesses the rare in-plane and out-o...We propose and investigate a novel stable two-dimensional(2D)AlO_(2)with anomalous stoichiometric ratios based on first-principles calculation.2D AlO_(2)has metallic properties.It possesses the rare in-plane and out-of-plane negative Poisson's ratio(NPR)phenomenon,originating from its special sawtooth-like structure.The absolute value of the NPR decreases as the number of layers increases.The adsorption of volatile organic compounds(VOCs)including CH_(2)O,C_(2)H_(3)Cl and C_(6)H_(6)by AlO_(2)exhibit small adsorption distance,large adsorption energy,large charge transfer and significant density of states(DOS)changes,indicating the presence of strong interactions.The desorption time of each gas molecule on the AlO_(2)surface is also evaluated,and the results further suggest that the desorption of VOCs can be controlled by changing the temperature to achieve the recycling of AlO_(2).These interesting properties make 2D AlO_(2)a promising material for electronic,mechanical and sensing applications for VOCs.展开更多
基金financially supported by National Natural Science Foundation of China(No.22275149)Fundamental Research Funds for the Central Universities(No.SWU118105)the Next-Generation Advanced Energy Materials Program of BatteroTech Co.,Ltd.
文摘We propose and investigate a novel stable two-dimensional(2D)AlO_(2)with anomalous stoichiometric ratios based on first-principles calculation.2D AlO_(2)has metallic properties.It possesses the rare in-plane and out-of-plane negative Poisson's ratio(NPR)phenomenon,originating from its special sawtooth-like structure.The absolute value of the NPR decreases as the number of layers increases.The adsorption of volatile organic compounds(VOCs)including CH_(2)O,C_(2)H_(3)Cl and C_(6)H_(6)by AlO_(2)exhibit small adsorption distance,large adsorption energy,large charge transfer and significant density of states(DOS)changes,indicating the presence of strong interactions.The desorption time of each gas molecule on the AlO_(2)surface is also evaluated,and the results further suggest that the desorption of VOCs can be controlled by changing the temperature to achieve the recycling of AlO_(2).These interesting properties make 2D AlO_(2)a promising material for electronic,mechanical and sensing applications for VOCs.
