@article{SILVEIRA2024111998,
title = {Franckeite-derived van der Waals heterostructure with Highly Efficient Photocatalytic NOx Abatement: Theoretical Insights and Experimental Evidences},
author = {Jefferson E. Silveira and Guilherme J. Inacio and Nathanael N. Batista and Wallace P. Morais and Marcos G. Menezes and Juan A. Zazo and Jose A. Casas and Wendel S. Paz},
url = {https://www.sciencedirect.com/science/article/pii/S2213343724001283},
doi = {https://doi.org/10.1016/j.jece.2024.111998},
issn = {2213-3437},
year = {2024},
date = {2024-01-20},
urldate = {2024-01-01},
journal = {Journal of Environmental Chemical Engineering},
pages = {111998},
abstract = {Addressing the pressing issue of nitrogen oxides (NOx) pollution requires the identification and optimization of efficient materials for NOx removal. This study rigorously explores franckeite, a naturally occurring van-der-Waals heterostructure, for its photocatalytic potential in NOx elimination. Employing ab-initio calculations underpinned by density functional theory (DFT) and the many-body BerkeleyGW (GW) plus Bethe-Salpeter (GW-BSE) approach, we analyze franckeite’s structural, electronic, and optical characteristics, including its absorption spectra. Our experimental data indicate a substantial improvement in NO removal efficiency, ranging from 30% to a remarkable 100% under specific conditions. We find a direct correlation between removal efficiency and gas flow rate; higher rates reduce catalyst-NO interaction time. Additionally, we identify radical species responsible for oxidizing NO to nitrates/nitrites. Franckeite demonstrated both stability and reusability, achieving an average efficiency of 95% during three continuous hours of testing. These findings open new avenues for scaling up the use of Franckeite in environmental applications.},
keywords = {DFT calculations, Franckeite, NO removal, Photocatalysis},
pubstate = {published},
tppubtype = {article}
}
