Changes in CO2 Adsorption Affinity Related to Ni Doping in FeS Surfaces: A DFT-D3 Study

Metal sulphides constitute cheap, naturally abundant, and environmentally friendly materials for energy storage applications chemistry. In particular, iron (II) monosulphide (FeS, mackinawite) is a material of relevance in theories the origin life heterogenous catalytic conversion carbon dioxide (CO2) towards small organic molecules. natural mackinawite, Fe often substituted by other metals, however, little known about how such substitutions alter chemical activity material. Herein, effect Ni doping on structural, electronic, properties FeS surfaces explored via dispersion-corrected density functional theory simulations. Substitutional dopants, introduced site, are readily incorporated into pristine matrix FeS, good agreement with experimental measurements. The CO2 molecule was found to undergo deactivation partial desorption from doped surfaces, mainly at site when compared undoped surfaces. This behaviour attributed energetically lowered d-band centre position surface, as consequence increased number paired electrons originating dopant. reaction activation energies dissociation atop were be thus helping further elucidate role could have played reactivity FeS. It expected that Fe-sulphides may similar effect, limiting these phases this dopant present their