本文關(guān)鍵詞：二氧化物氣體在Cu-BTC中的分子篩效應(yīng)理論計(jì)算　出處：《功能材料》2016年10期 　論文類(lèi)型：期刊論文

  更多相關(guān)文章： CBMC DFT Cu-BTC SO 分子篩效應(yīng) 吸附

【摘要】：以構(gòu)型導(dǎo)向Monte Carlo(CBMC)方法模擬了體系溫度為298K,氣體壓強(qiáng)為0.1~100kPa下Cu-BTC對(duì)SO_2、CO_2、NO_2吸附密度分布。并利用密度泛函理論(DFT)研究了Cu-BTC單元結(jié)構(gòu)對(duì)客體分子(SO_2、CO_2、NO_2)的吸附能。結(jié)果表明,Cu-BTC單元結(jié)構(gòu)對(duì)SO_2具有更高的吸附能。在比較了3種氣體吸附過(guò)程后,進(jìn)一步指出,在單一氣體吸附與競(jìng)爭(zhēng)吸附過(guò)程中,Cu-BTC對(duì)二氧化物氣體粒子分子篩效應(yīng)是其本身的結(jié)構(gòu)能量差異以及客體分子能量差異綜合作用的結(jié)果。
[Abstract]:In order to guide Monte Carlo configuration (CBMC) method to simulate the system temperature is 298K, gas pressure of 0.1~100kPa Cu-BTC on SO_2, CO_2, NO_2 adsorption density distribution. And using the density functional theory (DFT) of the Cu-BTC cell structure of the guest molecules (SO_2, CO_2, NO_2). The results show that the adsorption energy, Cu-BTC the SO_2 cell structure has higher adsorption energy. Further pointed out in a comparison of 3 kinds of gas adsorption process, in a single, gas adsorption and competitive adsorption process of Cu-BTC dioxide gas particle molecular sieve effect is the difference of the energy structure itself and the comprehensive effect of the energy difference between the guest molecules.

【作者單位】： 蘭州理工大學(xué)理學(xué)院;
【基金】：國(guó)家自然科學(xué)基金資助項(xiàng)目(50873047) 甘肅省科技計(jì)劃資助項(xiàng)目(1010RJZA045)
【分類(lèi)號(hào)】：O647.31
【正文快照】： 0引言隨著工業(yè)技術(shù)不斷發(fā)展,煤炭燃燒向大氣中釋放了大量二氧化物氣體,其中SO2與NO2可形成酸雨,CO2會(huì)造成溫室效應(yīng),造成了大量環(huán)境危機(jī)與財(cái)產(chǎn)損失。減少該種氣體在空氣中的排放是解決環(huán)境問(wèn)題的重要難題。MOFs(metal organic frameworks)是由單元骨架結(jié)構(gòu)所組裝的多孔高分子材，

本文編號(hào)：1365765