In this work, we investigate CO2 activation on ZnS using Near Ambient-Pressure X-ray photoelectron spectroscopy measurements (NAP-XPS) and density functional theory calculations (DFT). Our NAP-XPS experiments reveal that CO2 adsorbs onto a defective ZnS surface upon heating above 473K in a CO2 atmosphere (up to 0.55mbar). The CO2 adsorption fingerprint is detectable even after cooling to room temperature under ultra-high vacuum. Our DFT calculations suggest that CO2 adsorption is energetically favorable on ZnS surfaces containing zinc vacancies, highlighting defect sites as key adsorption centers. Additionally, oxygen adsorption on a defective ZnS surface is exothermic, in contrast to the endothermic behavior observed on a defect-free surface. These findings contribute to a deeper understanding of defect-driven surface reactivity and may inform ZnS-based catalyst's design for CO2 capture and reutilization.
@article{arxiv.2601.13434,
title = {Insights into $CO_{2}$ activation on defective ZnS surfaces},
author = {P. R. A de Oliveira and P. Venezuela and F. Stavale and J. A. Boscoboinik},
journal= {arXiv preprint arXiv:2601.13434},
year = {2026}
}