abstract
The global warming of the Earth and its adverse effects on the climate system are among the greatest challenges that humanity faces today and one way to mitigate their development is to control the emissions of greenhouse gases, which can be done with the utilization of suitable adsorbent materials. Recently, polymeric carbon nitrides (PCN) doped with single or geminal copper atoms were experimentally obtained and found to be interesting for catalytic applications. In this work, we study the electronic properties of the bare and copper-containing PCN materials and analyse their potential for sensing or adsorption/separation applications of main constituents of flue gas. Our results indicate that Cu4PCN is a semiconductor with a band gap energy of 1.43 eV, which can be reduced by adsorbing flue gas molecules. Many of these chemisorb, with adsorption energies up to -0.64 eV, and all of them become negatively charged, by up to -0.35 e. The Cu4PCN surface is especially sensitive to NO, NH3, SO2 and SO3, which display some of the strongest adsorptions and charge transfers, along with the most significant changes in the band gap of Cu4PCN, changing its conductivity and allowing detection.
keywords
ELASTIC BAND METHOD; 1ST-PRINCIPLES; CANDIDATE; POINTS; MELON
subject category
Chemistry; Materials Science; Physics
authors
Gouveia, JD; Gomes, JRB
our authors
José Daniel Lago da Silva Neves Gouveia
Assistant Researcher
José R. B. Gomes
Principal ResearcherProjects
CICECO - Aveiro Institute of Materials (UIDB/50011/2020)
CICECO - Aveiro Institute of Materials (UIDP/50011/2020)
Associated Laboratory CICECO-Aveiro Institute of Materials (LA/P/0006/2020)
Collaboratory for Emerging Technologies, CoLab (EMERGING TECHNOLOGIES)
acknowledgements
This work was developed within the scope of the projects CICECO-Aveiro Institute of Materials, UIDB/50011/2020 (DOI 10.54499/UIDB/50011/2020) , UIDP/50011/2020 (DOI 10.54499/UIDP/50011/2020) and LA/P/0006/2020 (DOI 10.54499/LA/P/0006/2020) , and ForThe- Shift, with ref. 2022.02949.PTDC, financed by national funds through the FCT/MEC (PIDDAC) . We are also thankful to FCT I.P. for the computational resources granted in the framework of project Ref. 2022.15802.CPCA.A2 by the FCT/CPCA/2022/01 Call for Advanced Computing Projects. JDG thanks the Portuguese Foundation for Science and Technology (FCT) through the grants with Refs. 2022.00719.CEECIND and 2023.06511.CEECIND, in the scope of the Individual Calls to Scientific Employment Stimulus - 5th and 6th Editions.