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This article represents density functional theory (DFT) based comparative analysis on six trivalent rare-earth ions (RE3+; RE Y, La, Ce, Sm, Eu and Gd) absorption, from the respective nitrate-hexahydrate salts, on graphitic carbon nitride (g-C3N4) 2D monolayer, and the photocatalytic properties of the RE3+ adsorbed g-C3N4 systems (g-C3N4/RE3+) based on the ground-state electronic structure calculations. Structure, stability and coordination chemistry of two configurations of each hydrated RE-salt system are discussed in detail. Both DFT
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