This paper investigates the mechanism of nitrogen- and oxygen-containing functional groups in the collaborative adsorption of harmful gases by activated carbon through numerical simulation. The aim is to provide theoretical guidance for the industrial production of high-performance and universally applicable activated carbon. By employing density functional theory, we explore the impact of pyridine, pyrrole, carboxyl, and carbonyl groups on the co-adsorption of C₂H₆/SO₂/NO by activated carbon through analyzing surface electrostatic potential (ESP), physical adsorption energy, and non-covalent interaction. The findings demonstrate that the presence of nitrogen- and oxygen-containing functional groups within activated carbon surfaces enhances their polarity, while simultaneously forming strong non-covalent interactions with C₂H₆ and SO₂. The N-atom of NO can form a strong C-N ionic bond with the C-atom of the benzene ring. The adsorption site of NO is influenced by the nitrogen- and oxygen-containing functional groups. On an activated carbon model containing a pyrrole functional group, NO exhibits meta-adsorption behavior, while on activated carbon with pyridine, carboxyl, and carbonyl groups, it shows ortho-adsorption characteristics. The interaction between C₂H₆ and SO₂, as well as NO, primarily involves the H-bond, whereas the interaction between SO₂ and NO is predominantly driven by dipole–dipole interactions. These intermolecular forces significantly contribute to the mutual adsorption of these molecules.

Elevated emissions of hydrogen chloride (HCl) from the combustion of biomass in utility boilers are a major issue because they can cause corrosion problems and deposit molten alkali chloride salts on boilers’ water tubes, resulting in further corrosion. Pyrolysis is a good pre-treatment for solving this problem. This work conducted pyrolysis and co-pyrolysis of pulverized corn straw and lignite coal in a horizontal muffle furnace, with compositions typical of power plant combustion effluents (5% O₂, 15% CO₂, 80% N₂) at different temperatures. Cl compounds were monitored in fuel, flue gas, and solid production of pyrolysis. The co-pyrolysis significantly affected Cl release from fuel. Cl release from corn straw into fuel gas was reduced during biomass co-pyrolysis with lignite. Co-pyrolysis had little influence on the release of organic Cl and KCl. Furthermore, at moderate-temperature pyrolysis, O₂ promoted HCl release, when compared with pyrolysis under a N₂ atmosphere.

CO₂ adsorption is one of the promising CCS technologies, and activated coke is a solid adsorbent with excellent adsorption properties. In this study, activated coke was prepared by using bituminous coal and coconut shells activated with KOH or CaCl₂ in a physically activated atmosphere and modified with ammonia. The effect of the active agent impregnation ratio on the physicochemical properties of activated coke was investigated by N₂ adsorption isotherms, scanning electron microscopy (SEM) and Fourier transform infrared spectrometry (FTIR). The CO₂ adsorption performance of activated coke was tested, and the effect of nitrogen-containing functional groups on CO₂ adsorption was investigated by experiments and simulations. The results showed that the specific surface area of activated coke reached 629.81 m²/g at a KOH impregnation ratio of 0.5 and 610.66 m²/g at a CaCl₂ impregnation ratio of 1. The maximum CO₂ adsorption capacity of activated coke reached 71.70 mg/g and 90.99 mg/g for conventional power plant flue gas and oxy–fuel combustion flue gas, respectively. After ammonia modification, the CO₂ adsorption capacity of activated coke was further increased. Simulations showed that pyrrole and pyrrole functional groups changed the polarity of graphene and established weak interactions with CO₂.

This paper presents a numerical simulation and structural optimization study of the combustion process within the grate and boiler furnace of a 750 t/d waste incineration. The study focuses on adjusting the secondary air velocity, secondary air inclination angle, and the arrangement of secondary air nozzles. These adjustments aim to optimize parameters such as the temperature field, pollutant emission, flow field, particle residence time, and filling degree. The findings demonstrate that high-temperature zones, which lead to slagging problems, are likely to form beneath the front arch. The combustibles inside the furnace are thoroughly burnt, reflecting efficient combustion. The concentration of NOx in the flue gas at the furnace outlet generally ranges between 170 and 200 ppm. Optimal operating conditions are identified as a secondary air inclination angle of 20° with an air velocity of 55 m/s, and an angle of 30° with an air velocity of 55 m/s and 65 m/s, in conjunction with a relative arrangement of the nozzles. Under these conditions, the incineration furnace achieves its best operational state.