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Herein, inspired by the \u201cmixed redox-couple\u201d cations involved in the crystal structure and the quantum confinement effects resulting from the particle size, a novel type of iron-based ecomaterial, semiconducting chalcopyrite quantum dots (QDs), was developed and used for Cr(VI) removal. A high removal capacity up to 720 mg\/g was achieved under optimal pH conditions, which is superior to those of the state-of-the-art nanomaterials for Cr(VI) removal. The mechanism of Cr(VI) removal was elucidated down to an atomic scale by combining comprehensive characterization techniques with adsorption kinetic experiments and DFT calculations. The experimental results revealed that the material was a good electron donor semiconductor attributed to the existence of \u201cmixed redox couple of Cu(I)-S-Fe(III)\u201d in the crystal structure. With the size-dependent quantum confinement effect and the high surface area, the semiconducting chalcopyrite QDs could effectively remove Cr(VI) from aqueous solution through a syngenetic photocatalytic reduction and adsorption mechanism. This study not only reports the design histogram of the iron-based CuFeS2 QD ecomaterial for efficient Cr(VI) removal but also paves the way for understanding the atomic-scale mechanism behind the syngenetic effects of using the QD semiconducting material for Cr(VI) removal.<\/jats:p>","DOI":"10.1021\/acs.est.0c01018","type":"journal-article","created":{"date-parts":[[2020,5,15]],"date-time":"2020-05-15T22:18:47Z","timestamp":1589581127000},"page":"8022-8031","source":"Crossref","is-referenced-by-count":94,"title":["Mixed\nRedox-Couple-Involved Chalcopyrite Phase CuFeS2 Quantum\nDots for Highly Efficient Cr(VI) Removal"],"prefix":"10.1021","volume":"54","author":[{"given":"Qiuyue","family":"Ge","sequence":"first","affiliation":[{"name":"Southern University of Science and Technology , , ,","place":["Shenzhen, China, 518055"]},{"name":"Shanghai University of Electric Power , , ,","place":["Shanghai, China, 200090"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Xuezhen","family":"Feng","sequence":"additional","affiliation":[{"name":"Southern University of Science and Technology , , ,","place":["Shenzhen, China, 518055"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Ranhao","family":"Wang","sequence":"additional","affiliation":[{"name":"Southern University of Science and Technology , , ,","place":["Shenzhen, China, 518055"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Renji","family":"Zheng","sequence":"additional","affiliation":[{"name":"Southern University of Science and Technology , , ,","place":["Shenzhen, China, 518055"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Siyuan","family":"Luo","sequence":"additional","affiliation":[{"name":"Southern University of Science and Technology , , ,","place":["Shenzhen, China, 518055"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-1662-5817","authenticated-orcid":true,"given":"Lele","family":"Duan","sequence":"additional","affiliation":[{"name":"Southern University of Science and Technology , , ,","place":["Shenzhen, China, 518055"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-6759-7126","authenticated-orcid":true,"given":"Yongfei","family":"Ji","sequence":"additional","affiliation":[{"name":"Guangzhou University , , ,","place":["Guangzhou, China, 510006"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Jia","family":"Lin","sequence":"additional","affiliation":[{"name":"Shanghai University of Electric Power , , ,","place":["Shanghai, China, 200090"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Hong","family":"Chen","sequence":"additional","affiliation":[{"name":"Southern University of Science and Technology , , ,","place":["Shenzhen, China, 518055"]}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"316","published-online":{"date-parts":[[2020,5,15]]},"reference":[{"key":"2026090303324340500_cit1","doi-asserted-by":"publisher","first-page":"7290","DOI":"10.1021\/acs.est.6b01897","article-title":"Environmental Remediation\nand Application of Nanoscale Zero-Valent Iron and Its Composites for\nthe Removal of Heavy Metal Ions: A Review","volume":"50","author":"Zou","year":"2016","journal-title":"Environ.\nSci. 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