School of Civil and Architectural Engineering, Northeast Petroleum University, Daqing, 163318, China.
School of Civil and Architectural Engineering, Northeast Petroleum University, Daqing, 163318, China.
Chemosphere. 2023 Oct;337:139351. doi: 10.1016/j.chemosphere.2023.139351. Epub 2023 Jun 26.
The adsorption of formaldehyde on the original carbon material is limited. Determining the synergistic adsorption of formaldehyde by different defects on the carbon material is necessary for comprehensively understanding the mechanism of formaldehyde adsorption on the surface of the carbon material. The synergistic effect of intrinsic defects and oxygen-containing functional groups on formaldehyde adsorption on the surface of carbon materials was simulated and verified by experiments. Based on the density functional theory, the adsorption of formaldehyde on different carbon materials was simulated by quantum chemistry. The synergistic adsorption mechanism was studied by energy decomposition analysis, IGMH, QTAIM, and charge transfer, and the binding energy of hydrogen bonds was estimated. The results showed that the energy for the adsorption of formaldehyde adsorbed by the carboxyl group on the vacancy defect was the highest, at -11.86 kcal/mol, the hydrogen bond binding energy was -9.05 kcal/mol, and a larger charge transfer was recorded. The mechanism of synergy was studied comprehensively, and the simulation results were verified at multiple scales. This study provides valuable insights into the effect of carboxyl groups on the adsorption of formaldehyde by activated carbon.
甲醛在原始碳材料上的吸附是有限的。确定碳材料上不同缺陷对甲醛的协同吸附对于全面理解甲醛在碳材料表面的吸附机理是必要的。通过实验模拟和验证了内禀缺陷和含氧官能团对碳材料表面甲醛吸附的协同效应。基于密度泛函理论，通过量子化学模拟了甲醛在不同碳材料上的吸附。通过能量分解分析、IGMH、QTAIM 和电荷转移研究了协同吸附机制，并估计了氢键的结合能。结果表明，在空位缺陷上的羧基吸附甲醛的吸附能最高，为-11.86 kcal/mol，氢键结合能为-9.05 kcal/mol，记录到较大的电荷转移。全面研究了协同作用的机制，并在多个尺度上验证了模拟结果。这项研究为研究羧基基团对活性炭吸附甲醛的影响提供了有价值的见解。
