A Computation-guided design of surface-enhanced radical promotion in photo-Fenton abatement of contaminants under near-infrared-light (1000 nm)

IF 11.6 2区材料科学 Q1 CHEMISTRY, PHYSICAL

Carbon Pub Date : 2025-10-10 DOI:10.1016/j.carbon.2025.120925

Xudong Hu , Xiaolian Zhao , Shuang Li , Mengmeng Zhou , Jun Long , Xinhai Wang , Usman Farooq

{"title":"A Computation-guided design of surface-enhanced radical promotion in photo-Fenton abatement of contaminants under near-infrared-light (1000 nm)","authors":"Xudong Hu , Xiaolian Zhao , Shuang Li , Mengmeng Zhou , Jun Long , Xinhai Wang , Usman Farooq","doi":"10.1016/j.carbon.2025.120925","DOIUrl":null,"url":null,"abstract":"<div><div>Developing advanced photocatalysts with high light utilization and outstanding performance is crucial for the efficient purification of wastewater from organic contaminants. Our groundbreaking photocatalyst, boasting superior efficiency and realizing activation of peroxymonosulfate (PMS) by near-infrared-light (NIR), effectively degrades pollutants such as chlorophenol, bisphenol A, and various antibiotics in wastewater by prediction of theoretical calculation. This is verified by strategically synthesis of metal sulfide-modified graphitic carbon nitride (g-C<sub>3</sub>N<sub>4</sub>) Z-scheme heterojunctions, which is optimized for photo-Fenton catalysis. CuS/CNNSs degrades 40 ppm 4-CP to undetectable in 20 min with a rate constant of 0.230 min<sup>−1</sup>, 10x faster than Carbon-nitrogen nanosheets (CNNSs), showcasing its remarkable efficiency and the degradation efficiency remains above 80 % along with extremely excellent quantum efficiency (3.81 %) under NIR (1000 nm). It has strong catalytic stability and can cope with various complex water bodies with >90 % efficiency retention after 5 cycles. Moreover, we have delved into the intricate details of the degradation efficiency in real water system and various descriptors that affect the activation ability of catalysts by density functional theory (DFT). This strategy provides insight for pollutant degradation mechanisms for advanced photocatalyst R&D for wastewater treatment.</div></div>","PeriodicalId":262,"journal":{"name":"Carbon","volume":"246 ","pages":"Article 120925"},"PeriodicalIF":11.6000,"publicationDate":"2025-10-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Carbon","FirstCategoryId":"88","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S0008622325009418","RegionNum":2,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q1","JCRName":"CHEMISTRY, PHYSICAL","Score":null,"Total":0}

引用次数: 0

Abstract

Developing advanced photocatalysts with high light utilization and outstanding performance is crucial for the efficient purification of wastewater from organic contaminants. Our groundbreaking photocatalyst, boasting superior efficiency and realizing activation of peroxymonosulfate (PMS) by near-infrared-light (NIR), effectively degrades pollutants such as chlorophenol, bisphenol A, and various antibiotics in wastewater by prediction of theoretical calculation. This is verified by strategically synthesis of metal sulfide-modified graphitic carbon nitride (g-C₃N₄) Z-scheme heterojunctions, which is optimized for photo-Fenton catalysis. CuS/CNNSs degrades 40 ppm 4-CP to undetectable in 20 min with a rate constant of 0.230 min⁻¹, 10x faster than Carbon-nitrogen nanosheets (CNNSs), showcasing its remarkable efficiency and the degradation efficiency remains above 80 % along with extremely excellent quantum efficiency (3.81 %) under NIR (1000 nm). It has strong catalytic stability and can cope with various complex water bodies with >90 % efficiency retention after 5 cycles. Moreover, we have delved into the intricate details of the degradation efficiency in real water system and various descriptors that affect the activation ability of catalysts by density functional theory (DFT). This strategy provides insight for pollutant degradation mechanisms for advanced photocatalyst R&D for wastewater treatment.

Abstract Image

查看原文本刊更多论文

近红外光（1000 nm）下表面增强自由基促进光fenton去除污染物的计算导向设计

开发光利用率高、性能优异的先进光催化剂是高效净化废水中有机污染物的关键。我们开创性的光催化剂，具有卓越的效率，实现了近红外光（NIR）对过氧单硫酸根（PMS）的活化，通过理论计算预测，有效降解废水中的氯酚、双酚A和各种抗生素等污染物。通过战略性地合成金属硫化物修饰的石墨氮化碳（g-C3N4） z -图式异质结来验证了这一点，该异质结优化了光- fenton催化。cu /CNNSs在20 min内降解40 ppm 4-CP至不可检测，速率常数为0.230 min−1，比碳氮纳米片（CNNSs）快10倍，显示出卓越的效率，在近红外（1000 nm）下，降解效率保持在80%以上，量子效率极高（3.81%）。催化稳定性强，能处理各种复杂水体，5次循环后效率保持在90%以上。此外，我们还利用密度泛函理论（DFT）深入研究了实际水系统中降解效率的复杂细节以及影响催化剂活化能力的各种描述符。该策略为污水处理的先进光催化剂研发提供了污染物降解机制的见解。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

求助全文

约1分钟内获得全文求助全文

来源期刊

Carbon 工程技术-材料科学：综合

CiteScore

20.80

自引率

7.30%

发文量

审稿时长

23 days

期刊介绍： The journal Carbon is an international multidisciplinary forum for communicating scientific advances in the field of carbon materials. It reports new findings related to the formation, structure, properties, behaviors, and technological applications of carbons. Carbons are a broad class of ordered or disordered solid phases composed primarily of elemental carbon, including but not limited to carbon black, carbon fibers and filaments, carbon nanotubes, diamond and diamond-like carbon, fullerenes, glassy carbon, graphite, graphene, graphene-oxide, porous carbons, pyrolytic carbon, and other sp2 and non-sp2 hybridized carbon systems. Carbon is the companion title to the open access journal Carbon Trends. Relevant application areas for carbon materials include biology and medicine, catalysis, electronic, optoelectronic, spintronic, high-frequency, and photonic devices, energy storage and conversion systems, environmental applications and water treatment, smart materials and systems, and structural and thermal applications.