Ab Initio Insights into CO2, H2O and N2 Adsorption on BN-Doped Polymeric C60 Monolayers

This study utilizes density functional theory (DFT) to explore the structural stability, electronic properties, adsorption behaviour, optical characteristics, and hydrogen evolution reaction (HER) activity of BN-doped quasi-tetragonal packed (qTP) C60 polymeric nanosheets. Adsorption studies indicate a significantly higher affinity of H2O molecules compared to CO2 and N2 upon BN doping, highlighting the crucial role of humidity in modulating gas-sensing responses. This aligns with the limited atomic-scale understanding of water interactions on novel, nonmetallic 2D interfaces. Bader charge transfer analysis and adsorption energy calculations further validate the enhanced adsorption of H2O (+0.056 e), inducing notable band gap modifications ranging from 0.5 to 1.2 eV. Optical studies reveal improved light absorption in the visible spectrum, demonstrating the material’s potential for optoelectronic and photocatalytic applications. HER activity assessments indicate that BN doping reduces the overpotential for hydrogen evolution, enhancing the catalytic efficiency. Collectively, BN-doped qTP C60 nanosheets exhibit superior gas selectivity, improved optical properties, and improved catalytic performance, making them promising candidates for greenhouse gas capture, humidity sensing, and sustainable energy applications.