Theoretical study of the interaction of nitric oxide with small neutral and charged silver clusters

A density functional theory study on the Ag n H (n = 1–10) clusters

“…The studies on the adsorption behavior of Ag and Cu clusters can provide important information to better understand the catalytic process of Ag-and Cu-based nanocatalysis. In fact, there are some studies on the adsorption behavior of O 2 , NO, CO, NCO, and C 3 H 6 onto small Ag clusters [15][16][17][18][19][20][21][22][23][24]. Kim et al [15] have studied the formation of di-oxygen species on Ag anion clusters by using the vibrationally resolved ultraviolet photoelectron spectroscopy and provide the evidence that O 2 can be adsorbed molecularly onto Ag anion clusters consisting of less than 15 atoms.…”

“…Ag clusters can be a promising candidate as a building block of catalysts. Zhou et al [16] have performed a density functional theory (DFT) study on the adsorption of NO molecule onto small neutral, anionic, and cationic silver clusters. It is found that the adsorption energies of NO molecule onto small silver clusters have an odd-even alternation except the cationic silver monomer.…”

Computational study of the equilibrium geometry and anharmonic vibrational spectra of PbX2··· NO and PbX2··· ON (X = F, Cl, Br, I) complexes

“…Electronic structure of nitrogen monoxide [5] and its complexes with transition metals [6,7] have been extensively studied both experimentally and by computational chemistry methods. Interaction of NO with silver [8], gold [9], and platinum [10] small metal clusters as well as with transition metal clusters embedded in zeolites [11] has also been a subject of considerable interest with relation to heterogeneous catalysis. Variety of binding modes of the NO molecule to metal atoms, resulting in linear Ncoordinated, linear O-coordinated, bent N-or O-coordinated, and side-on η 2 coordinated structures have been either observed experimentally [6][7][8][9][10][11] or investigated by quantum chemistry methods [6,12].…”

“…Interaction of NO with silver [8], gold [9], and platinum [10] small metal clusters as well as with transition metal clusters embedded in zeolites [11] has also been a subject of considerable interest with relation to heterogeneous catalysis. Variety of binding modes of the NO molecule to metal atoms, resulting in linear Ncoordinated, linear O-coordinated, bent N-or O-coordinated, and side-on η 2 coordinated structures have been either observed experimentally [6][7][8][9][10][11] or investigated by quantum chemistry methods [6,12]. Amongst the computational chemistry methods employed to the elucidation of electronic structure and properties of open-shell systems like nitrogen monoxide complexes with metals and metal ions, perturbational treatment of electron convergence properties and lesser sensitivity to spin contamination [13][14][15][16][17].…”

“…Properties of metal cluster bound NO have been studied by DFT method [8,10,12] or first-principles based simulation packages like VASP [9,11]. In most cases, vibrational spectra computed in the harmonic approximation have been used to establish NO binding mode and provide support to experimental transition assignments, except for the most recent VASP study on nitric oxide adsorption on Pd clusters in mordenite [11], where one-dimensional treatment of NO anharmonicity has been applied.…”