Effect of benzoic acid and dopamine hydrochloride as a modulator in the water resistance of Universitetet i Oslo-67: Adsorption performance and mechanism.

ABSTRACT

The severe hazards on ecological environment and human body caused by volatile organic compounds (VOCs) have attracted worldwide substantial attention. In this research, a series of novel modified Universitetet i Oslo-67 (UiO-67) with water resistance were prepared and characterized, which had modified by benzoic acid and dopamine hydrochloride (67-ben-DH). On this basis, the adsorption performance, adsorption kinetics, defect engineering and water resistance of adsorbent were investigated. The results indicated that the excellent pore structure and specific surface area of 67-ben-DH-6 (molar ratio of Zr4+ to DH was 16) were retained while the adsorption performance and water resistance of the adsorbent were improved. Due to more defects, excellent adsorption diffusion and strong π-π interactions of 67-ben-DH-6, it performed the maximum adsorption capacity of toluene (793 mg g-1). Furthermore, the outstanding water resistance was attributed to the fact that N element of DH reduced the affinity of the adsorbent with water. Finally, the density functional theory (DFT) calculations showed that the adsorbent 67-ben-DH-6 had the maximum adsorption energy for toluene (-99.4 kJ mol-1) and the minimum adsorption energy for water (-17.8 kJ mol-1). Thus, the potential mechanism of 67-ben-DH for efficient toluene adsorption and water resistance was verified from a microscopic perspective.