Investigating the impact of nitrogen doping on the selective adsorption of benzene on activated carbon under aqueous conditions holds significant importance in regulating nitrogen content on activated carbon precisely and enhancing benzene adsorption in the air. This study utilizes quantum chemical simulation to systematically compute the pairwise interactions of pyridine nitrogen, pyrrole nitrogen, graphite nitrogen, and their coexistence on carbon materials, including electrostatic potential, van der Waals potential, and polarity changes. We examine the adsorption of benzene and water on nitrogen-doped carbon materials and calculate the type and proportion of weak interactions in the adsorption process through energy decomposition analysis. Visual analysis of weak interactions is conducted via independent gradient scatter plots and isosurface plots. Based on this research, we investigate the influence of nitrogen doping on the competitive adsorption of benzene and water on carbon materials using adsorption energy and configuration changes. Our findings reveal that nitrogen doping disrupts the uniform electrostatic potential distribution and polarity of carbon materials. Specifically, graphite nitrogen inhibits water molecule adsorption by enhancing mutual repulsion and weakening dispersion and electrostatic interactions, consequently promoting benzene adsorption on carbon materials. Moreover, hydrogen bonds form between pyridine nitrogen, pyrrole nitrogen, and water, making carbon materials more hydrophilic. However, when combined with graphite nitrogen, this increases the negative van der Waals potential of carbon materials, further enhancing benzene adsorption. Experimental results align with the simulation, reinforcing the significance of this research in developing efficient activated carbon adsorbents for benzene under aqueous conditions.
Download full-text PDF |
Source |
|---|---|
| http://dx.doi.org/10.1016/j.envpol.2023.122819 | DOI Listing |
Publication Analysis
Top Keywords
Similar Publications
Electrochemical reduction for chlorinated hydrocarbons contaminated groundwater remediation: Mechanisms, challenges, and perspectives.
Water Res
January 2025
State Key Laboratory of Geohazard Prevention and Geoenvironment Protection (Chengdu University of Technology), 1#, Dongsanlu, Erxianqiao, Chengdu 610059, Sichuan, PR China; State Environmental Protection Key Laboratory of Synergetic Control and Joint Remediation for Soil & Water Pollution (Chengdu University of Technology), 1#, Dongsanlu, Erxianqiao, Chengdu 610059, Sichuan, PR China. Electronic address:
Electrochemical reduction technology is a promising method for addressing the persistent contamination of groundwater by chlorinated hydrocarbons. Current research shows that electrochemical reductive dechlorination primarily relies on direct electron transfer (DET) and active hydrogen (H) mediated indirect electron transfer processes, thereby achieving efficient dechlorination and detoxification. This paper explores the influence of the molecular charge structure of chlorinated hydrocarbons, including chlorolefin, chloroalkanes, chlorinated aromatic hydrocarbons, and chloro-carboxylic acid, on reductive dechlorination from the perspective of molecular electrostatic potential and local electron affinity.
View Article and Find Full Text PDFA special two-working-electrode system: a summary of recent development in fabrication and application of interdigitated array electrodes.
Nanotechnology
January 2025
Xidian University, Room 120, G building, Southern campus of Xidian University, Xi'an, Shaanxi, 710126, CHINA.
The utilization of dual-working-electrode mode of interdigitated array (IDA) electrodes and other two-electrode systems has revolutionized electrochemical detection by enabling the simultaneous and independent detection of two species, accompanied by the exhibition of unique characteristics. In contrast to conventional dual-potential electrodes, such as the rotating ring disk electrodes (RRDE), IDA electrodes demonstrate analogous yet vastly improved performance, characterized by remarkable collection efficiency and sensitivity. Notably, due to the distinctive microscale structure of IDA electrode, the special "feedback" effect makes IDA a unique signal amplifier.
View Article and Find Full Text PDFCorrelative Raman-Voltage Microscopy Revealing the Localized Structure-Stress Relationship in Silicon Solar Cells.
ACS Nano
January 2025
Jiangsu Key Laboratory for Carbon-Based Functional Materials & Devices, Institute of Functional Nano & Soft Materials (FUNSOM), Soochow University, Suzhou 215123, P. R. China.
Knowledge of localized strain at the micrometer scale is essential for tailoring the electrical and mechanical properties of ongoing thinning of crystal silicon (c-Si) solar cells. Thinning c-Si wafers below 110 m are susceptible to cracking in manufacturing due to the nonuniform stress distribution at a micrometer region, necessitating a rigorous technique to reveal the localized stress distribution correlating with its device electrical output. In this context, a Raman microscopy integrated with a photovoltage mapping setup with high resolution to the submicrometer scale is developed to acquire correlative Raman-voltage of the localized physical properties at the microcracks on the rear side of c-Si solar cells.
View Article and Find Full Text PDFOpportunities and Challenges of a Cap-and-Trade System for Plastics.
Environ Sci Technol
January 2025
Wageningen University and Research, Hydrology and Environmental Hydraulics Group, 6700 AA Wageningen, The Netherlands.
Recently, the rapid increase in global plastics production has caused various ecological and economic issues, worsened by poor material and waste management. Among the market-based instruments that could help mitigate the environmental impacts of plastics throughout their life-cycle, we evaluate the advantages and limitations of incorporating a cap-and-trade (CAT) system into future policy mixes. Our aim is to inspire further investigation of CAT's feasibility rather than presenting it as the ultimate solution.
View Article and Find Full Text PDFStructural design and safety performance of a novel high-strength steel lightweight guardrail.
PLoS One
January 2025
Key Laboratory of Road and Traffic Engineering of Ministry of Education, Tongji University, Shanghai, China.
Highway guardrails are critical safety infrastructure along roadways, designed to redirect vehicles back into their lanes and facilitate a gradual deceleration to a complete stop. Traditional highway steel guardrails exhibit significant limitations, including inadequate energy absorption, susceptibility to corrosion, and an increased risk of vehicles leaving the roadway during severe collisions. Furthermore, the production and transportation of these guardrails contribute to substantial carbon emissions and environmental pollution.
View Article and Find Full Text PDFWant AI Summaries of new PubMed Abstracts delivered to your In-box?
Enter search terms and have AI summaries delivered each week - change queries or unsubscribe any time!