Investigation of NH3 adsorption behavior on graphdiyne nanosheet and nanotubes: A first-principles study

Abstract

The electronic properties of zigzag graphdiyne nanosheet and nanotube are investigated using first-principles studies. The adsorption behavior of ammonia molecules on graphdiyne nanosheet are studied using density functional theory. The density-of-states spectrum gives insights on transfer of charge upon interaction of NH3 gas molecules on graphdiyne nanostructures. The highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) gap vary upon interaction with ammonia gas molecules on graphdiyne nanostructure. The adsorption properties of NH3 molecules on graphdiyne nanostructures are studied in terms of natural bond orbital, HOMO-LUMO gap, adsorption energy and average energy gap variation. The structural stability of graphdiyne base material is confirmed with the help of formation energy. A shorter recovery time is observed in graphdiyne sensor material during adsorption and desorption process of ammonia molecules. The most favorable adsorption sites of NH3 on graphdiyne are investigated in an atomistic level. The interaction of NH3 on graphdiyne nanosheet is observed to be more prominent rather than graphdiyne nanotube. The findings of the present study support the use of zigzag graphdiyne nanosheets for the detection of ammonia molecules.