Zhang, et al (2024) Molecular simulation of different VOCs adsorption on nitrogen-doped biocharBiochar is a carbon-rich material created from biomass decomposition in low-oxygen conditions. It has important applications in environmental remediation, soil improvement, agriculture, carbon sequestration, energy storage, and sustainable materials, promoting efficiency and reducing waste in various contexts while addressing climate change challenges. More. Fuel. https://doi.org/10.1016/j.fuel.2024.132127

A recent study explored the potential of nitrogen-doped biochar for removing volatile organic compounds (VOCs) from coal-fired flue gas. Researchers constructed a model of nitrogen-doped biochar and simulated its interaction with six typical aromatic VOCs: benzene, toluene, phenol, naphthalene, p-xylene, and chlorobenzene. Using Grand Canonical Monte Carlo simulations, they evaluated the adsorption capacities and found that the nitrogen-doped biochar could adsorb VOCs at capacities ranging from 184 to 317 mg/g.

The study revealed a clear adsorption order: phenol had the highest adsorption capacity, followed by naphthalene, p-xylene, with toluene, benzene, and chlorobenzene showing similar lower capacities. Phenol’s high adsorption was attributed to its strong polarity and electrostatic interaction with the biochar. The adsorption efficiency varied with temperature and concentration, with benzene showing the least reduction in adsorption capacity as temperature increased.

Nitrogen-doped biochar demonstrated superior selectivity for phenol, with a selectivity coefficient of 36 and a maximum adsorption capacity of 63 mg/g in multi-component systems at 25°C. This study highlights the potential of nitrogen-doped biochar as an effective adsorbent for VOCs in coal-fired flue gas, providing insights for developing practical applications in air pollution control. The findings support the feasibility of using nitrogen-doped biochar for efficient VOC removal, paving the way for cleaner coal combustion technologies.