NO Chemisorption on Pt(111), Rh/Pt(111), and Pd/Pt(111)

Abstract

The chemisorption of NO on clean Pt(111), Rh/Pt(111) alloy, and Pd/Pt(111) alloy surfaces has been studied by first principles density functional theory (DFT) computations. It was found that the surface compositions of the surface alloys have very different effects on the adsorption of NO on Rh/Pt(111) versus that on Pd/Pt(111). This is due to the different bond strength between the two metals in each alloy system. A complex d-band center weighting model developed by authors in a previous study for SO2 adsorption is demonstrated to be necessary for quantifying NO adsorption on Pd/Pt(111). A strong linear relationship between the weighted positions of the d states of the surfaces and the molecular NO adsorption energies shows the closer the weighted d-band center is shifted to the Fermi energy level, the stronger the adsorption of NO will be. The consequences of this study for the optimized design of three-way automotive catalysts, (TWC) are also discussed.

Carbon-monoxide adsorption and dissociation on Nb(110) surface

“…on well-defined metal surfaces has been researched extensively in recent years due to the fundamental interest and practical applications [1][2][3][4][5][6][7][8][9][10][11][12][13][14][15][16][17]. In the case of Nb surfaces, the high-resolution electron energy loss spectroscopy (HREELS) has been used early to explore the adsorption of NO on the Nb(1 1 0) surface by Bartke et al [18] They found that parts of NO molecules adsorbed on the metal surface stably, while parts of NO molecules were dissociated.…”

Density functional theory study of the energetics, electronic structure, and core-level shifts of NO adsorption on the Pt(111) surface

“…The identification of the bonding strength and adsorption site preferences of the mentioned molecular species on TM surfaces is crucial in obtaining an atom-level picture of catalytic activities. The adsorption of NO on the Pt͑111͒ surface has been widely addressed in experimental [3][4][5][6][7][8][9][10] and theoretical studies, [11][12][13][14][15][16][17] however, even for this apparent "simple" and well-defined system, several questions remain open and in debate. In this work, we will report a systematic investigation of the adsorption of NO on the Pt͑111͒ surface employing first-principles calculations.…”

First principle calculations of nitric oxide on metallic Pt (111) and Pt (100), and bimetallic Au/Pt (111) and Au/Pt (100) surfaces

“…And the value of the d-band center is often used as an indicator to measure the activity of the surface. The d-band model has been successfully used on many alloy systems [11,22,23]. The d-band centers of the first metal layer in each of the pure slabs are presented in Fig.…”

“…The post-processing of the nitric oxides has stimulated extensive studies of the adsorption and decomposition of NO x (x = 1-3) molecules on surfaces of catalysts. The adsorption between the nitric oxides (especially NO) and bimetallic surfaces has been studied by numerous experimental [17][18][19] and theoretical investigations [20][21][22][23]. These studies mainly focused on (1 1 1) surface, while the (1 0 0) surface is paid less attention.…”