摘要
采用色散矫正密度泛函方法模拟了CO2分子在具有含氧官能团表面的活性炭表面的吸附行为。考察了CO2分子在简化活性炭表面的三个吸附位点以及两种CO2的吸附构型。构建并优化了含氧官能团覆盖的活性炭构型,包括羰基化的活性炭结构以及羟基化的活性炭结构。考察并对比了CO2在三种活性炭表面的最稳定吸附构型及吸附能。研究表明CO2与羟基化的活性炭表面的相互作用能更高,而羰基化的活性炭则不利于CO2的吸附。进一步的研究表明羟基中的氢原子倾向于与CO2形成氢键,因此可提高CO2在活性炭表面的吸附能力。
The dispersion- corrected density functional theory was applied to study the interactions between CO2 and active carbon （AC）. Three adsorption sites on AC and two interaction configurations of CO2 was studied. Two of the oxygen containing functional groups covered AC configurations were constructed, including carbanyl group and hydroxy group embedded AC. The adsorption energies of CO2 on three ACs were studied and compared. It showed that the hydroxy group embedded AC are benefit for CO2 adsorb on ACs, however, the carbanyl group embedded AC hindered CO2 adsorb on it. The further analysis suggests that CO2 trends to form hydrogen bonds with - OH, which can enhance the interactions between CO2 and AC.
出处
《山东化工》
CAS
2015年第6期137-140,共4页
Shandong Chemical Industry
关键词
CO2
活性炭
含氧官能团
色散矫正密度泛函
CO2
active carbon
oxygen - containing groups
the dispersion - corrected density functional theory
