Rational molecular design of P-doped porous carbon material for the VOCs adsorption

The objective of this study was to identify and synthesize functional groups for the efficient adsorption of volatile organic compounds (VOCs) through a combination of theoretical calculations, molecular design, and experimental validation. The density functional theory (DFT) calculation, focusing on the P-containing functional groups, showed that methanol adsorption was dominated by the electrostatic interaction between the carbon surface and methanol, while toluene was mainly trapped through p-p dispersive interaction between toluene molecule and functional group structure. The experimental results showed the phosphorus-doped carbon materials (PCAC) prepared by directly activating potassium phytate had a phosphorus content of up to 4.5% (atom), mainly in the form of C-O-P(O)(OH)2. The material exhibited a high specific area (987.6 m2 center dot g-1) and a large adsorption capacity for methanol (440.0 mg center dot g-1) and toluene (350.1 mg center dot g-1). These properties were superior to those of the specific commercial activated carbon (CAC) sample used for comparison in this study. The adsorption efficiencies per unit specific surface area of PCAC were 0.45 mg center dot g-1 m-2 for methanol and 0.35 mg center dot g-1 center dot m-2 for toluene. This study provided a novel theoretical and experimental framework for the molecular design of polarized elements to enhance the adsorption of polar gases, offering significant advancements over existing commercial solutions. (c) 2025 Chemical Industry and Engineering Society of China (CIESC) and Chemical Industry Press Co., Ltd. (CIP). Published by Elsevier B.V. All rights are reserved, including those for text and data mining, AI training, and similar technologies.