Reaction pathways for HCN on transition metal surfaces

Abstract

Two HCN molecules, adsorbed at 85 K in an upright orientation, react to form the aminocarbyne species, CNH2, on Pd(111) when the surface is heated to 200 K.

Theoretical study of NH3, H2S, and HCN adsorption enhancement on defective graphene‐supported Cu19 clusters

“…[4][5][6] Thus, it is of great interest to study of the adsorption of these gas molecules on Cu surfaces. [7][8][9][10][11][12][13][14][15][16] In the density functional theory (DFT) study of Robinson and Woodruff, [7] NH 3 prefers to adsorb on top site of the Cu(111) surface with an adsorption energy of about À 67.5 kJ/mol. The adsorption of NH 3 on Cu(111) surface by Jiang et al [8] using DFT showed that NH 3 is adsorbed on top site of Cu(111) surface and adsorption energy is À 44.4 kJ/mol relative to the reactants.…”

“…Ammonia (NH 3 ), hydrogen sulfide (H 2 S), and hydrogen cyanide (HCN) are three air pollutants, [1–3] and the adsorptions of NH 3 , H 2 S, and HCN on metal surfaces are important catalytic steps in many industrial processes [4–6] . Thus, it is of great interest to study of the adsorption of these gas molecules on Cu surfaces [7–16] . In the density functional theory (DFT) study of Robinson and Woodruff, [7] NH 3 prefers to adsorb on top site of the Cu(111) surface with an adsorption energy of about −67.5 kJ/mol.…”