College of Safety and Emergency Management Engineering, Taiyuan University of Technology, Taiyuan, 030024, China.
College of Safety Science & Engineering, Liaoning Technical University, Fuxin, 123000, China.
Sci Rep. 2021 Apr 23;11(1):8822. doi: 10.1038/s41598-021-87855-y.
In order to realize the storage of the residual coal in the goaf on the flue gas of the power plant, the adsorption characteristics of nitrogen dioxide in the flue gas of the power plant were studied. The Gaussian09 was used to study the adsorption process of NO molecules on coal at the density functional (DFT) B3LYP/6-311G level, and the model of NO adsorption by coal was established. Different quantities were obtained using orbital energy changes and molecular bond length changes. According to the principle of molecular adsorption, the adsorption of NO by coal is considered to be physical adsorption with endothermic heat. On the basis of simulation, using self-organized experimental devices, the single-component NO gas and the simulated coal-fired power plant flue gas were introduced into anthracite, bituminous coal and lignite. In single-component adsorption, the adsorption of NO by lignite increases with time. The time to reach equilibrium is related to the properties of the coal itself. In the process of simulated flue gas adsorption, the order of the adsorption amount of coal to flue gas is CO > NO > N > O. In the simulated flue gas, coal is easy to absorb NO and CO, and the competition between gases reduces the frequency of contact between NO and the coal surface. Simulation and experimental results show that coal has obvious adsorption characteristics for NO, and it is feasible for the residual coal in the goaf to adsorb NO in the flue gas of power plants.
为实现电厂烟道气中残留煤的存储，研究了电厂烟道气中二氧化氮的吸附特性。采用 Gaussian09 程序，在密度泛函（DFT）B3LYP/6-311G 水平上研究了 NO 分子在煤表面的吸附过程，建立了 NO 吸附模型。通过轨道能变化和分子键长变化得到了不同的吸附能。根据分子吸附原理，认为 NO 在煤上的吸附为吸热的物理吸附。在模拟的基础上，利用自制的实验装置，将单组分 NO 气体和模拟的燃煤电厂烟道气分别引入无烟煤、烟煤和褐煤中。在单组分吸附中，褐煤对 NO 的吸附随时间增加。达到平衡的时间与煤本身的性质有关。在模拟烟道气吸附过程中，煤对烟道气的吸附量顺序为 CO>NO>N>O。在模拟烟道气中，煤容易吸附 NO 和 CO，气体之间的竞争减少了 NO 与煤表面接触的频率。模拟和实验结果表明，煤对 NO 具有明显的吸附特性，利用采空区残留煤吸附电厂烟道气中的 NO 是可行的。
