Updates
🌟 August 2026 Issue Published: New research articles now available in our latest journal issue. Discover cutting-edge findings. Read More 📢 Call for Papers: October 2026: Submit your research for peer review. Open access publishing with global visibility. Read More 🚀 Continental Scholarly Publications: Join our new multidisciplinary research journal platform. Publishing excellence since 2024. Read More 🎯 Special Issue: Digital Health: Call for papers on digital health innovations. Submission deadline: September 15 Read More 💼 Early Career Researcher Support: Special mentorship program and reduced fees for PhD candidates and new researchers. Read More 🔬 New Research Areas Open: Now accepting submissions in AI Ethics, Climate Science, and Public Health Innovation. Read More 🌐 Global Academic Network: Connect with researchers from 65+ countries through Continental Scholarly Publications. Read More ⏰ Fast-Track Peer Review: Accelerated review process available. Get decisions within 3 weeks. Read More

Applied Physics, Material Sciences, and Engineering Journal

Peer-Reviewed Academic Journal
Research Article

ACCELERATED DISCOVERY OF DECHLORINATION CATALYSTS: A STUDY OF MXENES VIA COMPUTATIONAL SCREENING

Authors & Affiliations
Tomáš Ivan Novák
Department of Physics, Faculty of Science, University of Ostrava, 30. dubna 22, 701 03 Ostrava, Czech Republic
Published: July 9, 2025
Volume 12, Issue 4 (2024)
Article ID: 905
Peer-Reviewed
Open Access
Abstract

Chlorinated hydrocarbons are persistent environmental pollutants with severe health impacts, prompting the need for efficient and scalable remediation strategies. MXenes, a class of two-dimensional materials with tunable surface chemistries, show promise as catalytic agents for pollutant degradation. In this study, density functional theory (DFT) is employed to investigate the adsorption and dechlorination of trichloroethylene (TCE) on variously terminated MXenes. The results indicate that Ti₂C(OH)₂ and V₂C(OH)₂ enable spontaneous TCE dechlorination with low reaction barriers (<1 eV). Notably, even a partial substitution (17%) of –O terminations by –OH on non-defected Ti₂CO₂ leads to efficient dechlorination, yielding dichloroethylene and HCl. MXenes with single terminal vacancies further enhance catalytic activity, exhibiting barriers as low as 0.1 eV. Additionally, other chlorinated pollutants such as lindane and DDT also undergo spontaneous dechlorination on pristine Ti₂C(OH)₂, demonstrating the broader applicability of MXenes. These findings underscore the potential of MXenes as efficient and versatile catalysts for the degradation of chlorinated hydrocarbons, providing valuable mechanistic insights for their practical deployment in environmental remediation

Full-Text Access

Open-access article — free to read and share.

Publish Your Research in This Journal

Continental Scholarly Publications applies rigorous double-blind peer review to every submission. Our expert editorial board ensures your work meets the highest standards of scholarship before reaching an international readership.

Double-Blind Review Global Indexing Fast Turnaround Open Access DOI Assigned Wide Readership
Submit a Manuscript