Fig. 2: CO hydrogenation reaction on pristine Cu(100) and decorated Cu(100) surface. | Communications Chemistry

Fig. 2: CO hydrogenation reaction on pristine Cu(100) and decorated Cu(100) surface.

From: Enhanced catalytic activity of N-heterocyclic carbene stabilized surface adatoms for CO reduction reaction

Fig. 2

a Free energy profiles on pristine Cu(100) surface (black), Cu(100) surface with adatom (blue), and Cu(100) surface with NHC decorated adatom (red), respectively. b Atomic configurations of the IS, TS and FS on pristine Cu(100) surface (black), Cu(100) surface with adatom (blue), and Cu(100) surface with NHC decorated adatom (red), respectively. c, d The –pCOHP for CO adsorption on pristine Cu(100) surface and Cu(100) surface with adatom, respectively. e The projected density of states of the dxy orbital of Cu adatom (Cuad) and px orbital of C atom in TS on Cu(100) surface with and without NHC ligand, respectively. f The charge density difference of Cu(100) surface with NHC decorated adatom. The isosurface value is 0.001 eBohr-3.

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