Adsorption behavior of CO2 on pristine and doped phosphorenes: A dispersion corrected DFT study.

The density functional theory (DFT) method was used to study the adsorption of CO 2 molecules on pristine and doped phosphorenes. Twenty dopants were considered during this study: Fe, Co, Ni, Ti, Cu, Au, Ag, Ca, Cr, Pd, Pt, V, Sr, Mn, B, C, N, O, Si, Ge, Se, and S. Two initial configurations of CO 2 on the pristine and doped phosphorenes were also studied. The results for adsorption energy, isosurface of electron density difference, partial density of states, and charge transferring analysis indicated that pristine phosphorene had a very weak interaction with CO 2 . Some of transition metallic dopants, namely Fe, Co, Ti, Ni, Cr, and V, significantly improved the interactions between phosphorenes and CO 2 . Some other metallic dopants, however, namely Au, Ag, Pd, and Pt, and nonmetallic dopants, namely Ge, Si, Se, S, N, C, B, and O had negligible effect on the interactions between CO 2 and phosphorene. Cr, Fe, Ti and V-doped phosphorenes had the potential to enhance CO 2 adsorption with a particular CO 2 configuration. The role of charge donor or acceptor changed between CO 2 and (V- Cr-, Fe-, and Ti-) doped phosphorenes when the initial CO 2 configuration changed. Thus, the use of transition metallic dopants was an effective way to enhance the interactions between CO 2 and phosphorene. In particular, (V- Cr-, Fe-, and Ti-) doped phosphorenes showed the potential to sense or capture CO 2 molecules. [ABSTRACT FROM AUTHOR]