Functionalized carbon nitride (g-CN) monolayer as a promising energy storage material: a density functional theory study

Two-dimensional graphitic carbon nitride (g-CN) sheet, functionalized with polylithiated molecules (CLi, OLi), has been investigated to study their structural, electronic and hydrogen (H) storage properties by van der Waals corrected first principles calculation. A strong binding of both CLi/OLi with two-sided coverage and large enough molecular distance ensures their uniform dispersion over the g-CN monolayer without forming clusters. Each Li in g-CN@2CLi (g-CN@2OLi) adsorbs 3H, due to its cationic nature through transferring a portion of its charge, resulting into a high H storage capacity of 10.34% (9.76%). The calculated H adsorption energies are well suited for practical applications

Functionalized carbon nitride (g-CN) monolayer as a promising energy storage material: A density functional theory study

Two-dimensional graphitic carbon nitride (g-CN) sheet, functionalized with polylithiated molecules (CLi2, OLi2), has been investigated to study their structural, electronic and hydrogen (H2) storage properties by van der Waals corrected first principles calculation. A strong binding of both CLi2/OLi2 with two-sided coverage and large enough molecular distance ensures their uniform dispersion over the g-CN monolayer without forming clusters. Each Li in g-CN@2CLi2 (g-CN@2OLi2) adsorbs 3H2, due to its cationic nature through transferring a portion of its charge, resulting into a high H2 storage capacity of 10.34% (9.76%). The calculated H2 adsorption energies are well suited for practical applications

Graphitic carbon nitride nano sheets functionalized with selected transition metal dopants: an efficient way to store CO2

Proficient capture of carbon dioxide (CO2) is considered to be a backbone for environment protection through countering the climate change caused by mounting carbon content. Here we present a comprehensive mechanism to design novel functional nanostructures capable of capturing a large amount of CO2 efficiently. By means of van der Waals corrected density functional theory calculations, we have studied the structural, electronic and CO2 storage properties of carbon nitride (g-C6N8) nano sheets functionalized with a range of transition metal (TM) dopants ranging from Sc to Zn. The considered TMs bind strongly to the nano sheets with binding energies exceeding their respective cohesive energies, thus abolishing the possibility of metal cluster formation. Uniformly dispersed TMs change the electronic properties of semiconducting g-C6N8 through the transfer of valence charges from the former to the latter. This leaves all the TM dopants with significant positive charges, which are beneficial for CO2 adsorption. We have found that each TM’s dopants anchor a maximum of four CO2 molecules with suitable adsorption energies (-0.15 to -1.0 eV) for ambient condition applications. Thus g-C6N8 nano sheets functionalized with selected TMs could serve as an ideal sorbent for CO2 capture