Molecular simulation of different VOCs adsorption on nitrogen-doped biochar

Abstract

Nitrogen-doped biochar has potential application in the removal of volatile organic compounds (VOCs) from coal-fired flue gas. To explore the adsorption characteristics of different VOCs on nitrogen-doped biochar by molecular simulation, in this study, six typical aromatic VOCs (benzene, toluene, phenol, naphthalene, p-xylene, and chlorobenzene), and an amorphous carbon model with nitrogen/oxygen groups were selected and constructed. Grand Canonical Monte Carlo (GCMC) simulations were performed to evaluate the adsorption capacities of VOCs on nitrogen-doped biochar. The results showed that the optimized carbon model was in good agreement with the pore structure parameters of nitrogen-doped biochar, and the agreement of toluene adsorption capacities was more than 80 % at room temperature. The adsorption capacity of nitrogen-doped biochar for different VOCs was 184 − 317 mg/g with the order of phenol > naphthalene > p-xylene > toluene ≈ benzene ≈ chlorobenzene (single-component adsorption). Among them, the phenol molecule is more easily adsorbed due to its strong polarity, resulting in stronger electrostatic interaction with the adsorbent. The decrease rate of benzene adsorption capacity is the lowest with increasing adsorption temperature because of its low molecular weight. As gas concentration increases, van der Waals interactions between molecules and between molecules and porous carbon also increase, leading to an increase in VOCs adsorption capacity. Nitrogen-doped biochar not only has the highest VOCs/N₂ selective adsorption coefficient for phenol (up to 36) but also has the highest adsorption capacity of 63 mg/g when 6 kinds of VOCs are multi-component adsorption at 25 °C. This study can provide references for the practical application of adsorption method in the removal of VOCs from coal-fired flue gas.