Mathematical Expression and Prediction of VOCs Adsorption Capacity and Isotherm
Adsorption capacity prediction, which needs to be based on the precise structure-capacity relationship, is important for better adsorbent design. However, the precise adsorption contribution coefficients of pores of different sizes for volatile organic compound (VOC) adsorption remain unclear. Herein, a control variable method is employed as a generative model to realize the numerization of the precise structure-capacity relationship. For the first time, a concise equation is proposed that can predict the adsorption capacities/isotherms of unknown adsorbents through their pore structure parameters. Interestingly, practical VOC adsorption amounts aligned with predicted values obtained by simultaneously considering pore volume (which undergoes volume-filling adsorption) and surface area (which undergoes surface-covering adsorption) as input variables. Derivation of the equation is based on classical adsorption theories and mathematical expression of the precise structure-capacity relationship obtained from actual experimental results. Each parameter in the equation has a specific physical meaning. This unprecedented VOC adsorption capacity/isotherm prediction method provides in-depth insight for accurate quantification of VOC adsorption, with great potential for gas adsorption prediction and guidance in the development of adsorption materials and technologies.
Authors
- Xiaoxiao Duan (ORCID: https://orcid.org/0000-0001-9405-3303)
- Ganggang Li (ORCID: https://orcid.org/0000-0003-2657-3694)
- Wenqing Wu
- Jie Cheng (ORCID: https://orcid.org/0000-0003-3128-4459)
- Guoxia Jiang (ORCID: https://orcid.org/0000-0002-4861-9262)
- Chi Quan He (ORCID: https://orcid.org/0000-0001-6403-1277)
- Wenshuo Li
- Fenglian Zhang (ORCID: https://orcid.org/0000-0003-3432-644X)
- Zhongshen Zhang (ORCID: https://orcid.org/0000-0002-7710-4305)
- Yuan Wang (ORCID: https://orcid.org/0009-0003-4927-3798)
- Zhihao Zhang (ORCID: https://orcid.org/0000-0001-6245-3898)
- Gang Wang (ORCID: https://orcid.org/0000-0001-8210-7706)
- Zeyu Zhao (ORCID: https://orcid.org/0009-0001-3890-9485)
- Zhengping Hao (ORCID: https://orcid.org/0000-0003-0553-3626)
- Jinjun Li (ORCID: https://orcid.org/0000-0003-4008-9022)
- Chunli Wang (ORCID: https://orcid.org/0009-0000-5650-4468)
- Xinxin Wang (ORCID: https://orcid.org/0000-0002-1986-0217)
Institutions
- Beijing Institute of Fashion Technology (CN)
- Wuhan University (CN)
- University of Chinese Academy of Sciences (CN)
- Xi'an Jiaotong University (CN)
Publication Details
- Journal
- Journal of the American Chemical Society
- Published
- 2024-11-25
- DOI
- https://doi.org/10.1021/jacs.4c09609
- Citations
- 7
- Primary Topic
- Catalytic Processes in Materials Science
- Type
- article
- Field-Weighted Citation Impact
- 0.82
Funders
- National Natural Science Foundation of China
- Youth Innovation Promotion Association of the Chinese Academy of Sciences
- National Key Research and Development Program of China
- Fundamental Research Funds for the Central Universities