Effect of oxygen functional groups on competitive adsorption of benzene and water on carbon materials: Density functional theory study

Zhao, Haiqian; Tang, Ziyu; He, Mingqi; Yang, Xue; Lai, Shiwei; An, Kaibo; Han, Shuaishuai; Qu, Zhibin; Zhou, Wei; Wang, Zhonghua

doi:10.1016/j.scitotenv.2022.160772

Cited by 35 publications

(7 citation statements)

References 49 publications

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“…Modification using HNO 3 can introduce a large number of oxygen functional groups into the AC. In contrast, NaHCO 3 can remove the carboxyl functional groups without influencing other oxygen functional groups . By comparing the adsorption performance of the three materials under different atmospheric conditions, we elucidated the effect of oxygen functional groups on the adsorption performance of carbon materials, especially carboxyl functional groups.…”

Section: Resultsmentioning

confidence: 99%

Investigation of the Mechanisms of CO₂/O₂ Adsorption Selectivity on Carbon Materials Enhanced by Oxygen Functional Groups

Jia,

Zhao,

et al. 2023

Langmuir

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Power plant flue gas and industrial waste gas are produced in large quantities. Using these as feedstocks for CO 2 electroreduction has important practical significance for the treatment of excessive CO 2 emissions. However, O 2 in such sources strongly inhibits the electrochemical conversion of CO 2 . The inhibitory effect of O 2 can be mitigated by constructing CO 2 -enriched regions on the surface of the cathode. In this study, the reaction zone was controlled by the selective adsorption of CO 2 on oxygenfunctionalized carbon materials. The results of quantum chemical simulations showed that CO 2 adsorption was mainly influenced by electrostatic interactions, whereas O 2 adsorption was completely regulated by dispersion interactions. This distinction indicated that introducing polar oxygen functional groups at the edge of the carbon plane can significantly enhance the selectivity for CO 2 /O 2 adsorption. The difference in the adsorption energy between CO 2 and O 2 increased most noticeably after the carboxyl groups were introduced. The results of the adsorption experiments showed that oxygen-functionalization increased the CO 2 /O 2 selectivity of the carbon material under an atmosphere of multicomponent gases by more than 4.9 times. The carboxyl groups played a dominant role. Our findings might act as a reference for the selective adsorption of polar molecules over nonpolar molecules.

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Section: Resultsmentioning

confidence: 99%

Investigation of the Mechanisms of CO₂/O₂ Adsorption Selectivity on Carbon Materials Enhanced by Oxygen Functional Groups

Jia,

Zhao,

et al. 2023

Langmuir

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“…However, its overall adsorption effect is significantly stronger than that of several other functional groups studied. Zhao et al 111 investigated the effect of oxygen-containing functional groups on the competing adsorption mechanisms of non-polar benzene molecules and polar water mole-Fig. 9 Relationship between adsorption capacity and the amount of surface functional groups, 42 Copyright 2020, Elsevier.…”

Section: Perspectivementioning

confidence: 99%

“…However, its overall adsorption effect is significantly stronger than that of several other functional groups studied. Zhao et al 111 investigated the effect of oxygen-containing functional groups on the competing adsorption mechanisms of non-polar benzene molecules and polar water molecules on the surface of carbon materials. It was determined that the carboxyl group has a strong influence on the hydrophilicity of the carbon material.…”

Section: Key Factors and Removal Mechanism Of Vocs Adsorptionmentioning

confidence: 99%

Management of typical VOCs in air with adsorbents: status and challenges

Ye¹,

Chen²,

Li³

et al. 2023

Dalton Trans.

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“…[36] In addition, OFGs may also contribute to the overall reaction by tuning the physicochemical properties of the catalyst such as the wettability. [37][38][39][40] Therefore, it is quite necessary to review the chemistry of OFGs for the further development of highperformance oxygen-rich carbon-based electrocatalysts toward the 2e À ORR.…”

Section: Introductionmentioning

confidence: 99%

Roles of Oxygen‐Containing Functional Groups in Carbon for Electrocatalytic Two‐Electron Oxygen Reduction Reaction

Zhao,

Chen,

Tang

et al. 2024

Chemistry A European J

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Recent years have witnessed great research interests in developing high‐performance electrocatalysts for the two‐electron (2e–) oxygen reduction reaction (ORR) that enables the sustainable and flexible synthesis of H2O2. Carbon‐based electrocatalysts exhibit attractive catalytic performance for the 2e– ORR, where oxygen‐containing functional groups (OFGs) play a decisive role. However, current understanding is far from adequate, and the contribution of OFGs to the catalytic performance remains controversial. Therefore, a critical overview on OFGs in carbon‐based electrocatalysts toward the 2e– ORR is highly desirable. Herein, we go over the methods for constructing OFGs in carbon including chemical oxidation, electrochemical oxidation, and precursor inheritance. Then we review the roles of OFGs in activating carbon toward the 2e– ORR, focusing on the intrinsic activity of different OFGs and the interplay between OFGs and metal species or defects. At last, we discuss the reasons for inconsistencies among different studies, and personal perspectives on the future development in this field are provided. The results provide insights into the origin of high catalytic activity and selectivity of carbon‐based electrocatalysts toward the 2e– ORR and would provide theoretical foundations for the future development in this field.

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Effect of oxygen functional groups on competitive adsorption of benzene and water on carbon materials: Density functional theory study

Cited by 35 publications

References 49 publications

Investigation of the Mechanisms of CO₂/O₂ Adsorption Selectivity on Carbon Materials Enhanced by Oxygen Functional Groups

Investigation of the Mechanisms of CO₂/O₂ Adsorption Selectivity on Carbon Materials Enhanced by Oxygen Functional Groups

Management of typical VOCs in air with adsorbents: status and challenges

Roles of Oxygen‐Containing Functional Groups in Carbon for Electrocatalytic Two‐Electron Oxygen Reduction Reaction

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Effect of oxygen functional groups on competitive adsorption of benzene and water on carbon materials: Density functional theory study

Cited by 35 publications

References 49 publications

Investigation of the Mechanisms of CO2/O2 Adsorption Selectivity on Carbon Materials Enhanced by Oxygen Functional Groups

Investigation of the Mechanisms of CO2/O2 Adsorption Selectivity on Carbon Materials Enhanced by Oxygen Functional Groups

Management of typical VOCs in air with adsorbents: status and challenges

Roles of Oxygen‐Containing Functional Groups in Carbon for Electrocatalytic Two‐Electron Oxygen Reduction Reaction

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Product

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Investigation of the Mechanisms of CO₂/O₂ Adsorption Selectivity on Carbon Materials Enhanced by Oxygen Functional Groups

Investigation of the Mechanisms of CO₂/O₂ Adsorption Selectivity on Carbon Materials Enhanced by Oxygen Functional Groups