Water-gas shift activity of Cu surfaces and Cu nanoparticles supported on metal oxides

Rodríguez, José A.; Liu, P.; Wang, X.; Wen, Wei-Chih; Hanson, Jonathan C.; Hrbek, Jan; Pérez, Manuel; Evans, Jonathan P.

doi:10.1016/j.cattod.2008.08.022

Cited by 120 publications

(97 citation statements)

References 26 publications

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“…11 Increased water-gas shift reactivity observed in case of Cu nanoparticles in comparison to Cu foils is also consistent with the above results. 12 In case of Pd-Cu nanoparticles, the size induced shift in the valence band centroid is negative due to LE effects and thus the reactivity of Pd-Cu nanoparticles is expected to be higher at larger sizes. Pd-Cu bilayer thin films have been shown to exhibit lower surface reactivity in comparison to Pd thin films.…”

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confidence: 99%

Charge transfer, lattice distortion, and quantum confinement effects in Pd, Cu, and Pd–Cu nanoparticles; size and alloying induced modifications in binding energy

Sengar

Mehta

Gupta

2011

Applied Physics Letters

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In this letter, effect of size and alloying on the core and valence band shifts of Pd, Cu, and Pd-Cu alloy nanoparticles has been studied. It has been shown that the sign and magnitude of the binding energy shifts is determined by the contributions of different effects; with quantum confinement and lattice distortion effects overlapping for size induced shifts in case of core levels and lattice distortion and charge transfer effects overlapping for alloying induced shifts at smaller sizes. These results are important for understanding gas molecule-solid surface interaction in metal and alloy nanoparticles in terms of valance band positions.

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mentioning

confidence: 99%

Charge transfer, lattice distortion, and quantum confinement effects in Pd, Cu, and Pd–Cu nanoparticles; size and alloying induced modifications in binding energy

Sengar

Mehta

Gupta

2011

Applied Physics Letters

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“…Thus, in addition to the toxic CO removal, water gas shift reaction is considered as a promising step for extra hydrogen production. It has been known that many experimental and theoretical calculations of this reaction were investigated in previous works [9][10][11][12][13]. However, the adsorption and mechanism calculations of WGSR on ZnO 0 1 10 catalyst surface fail to show what we will be mainly discussed in this study.…”

Section: Introductionmentioning

confidence: 69%

CO-ADSORPTION OF CO, H2O AND MECHANISM OF WATER GAS SHIFT REACTION ON ZnO CATALYST SURFACE: A DENSITY FUNCTIONAL THEORY STUDY

Cong¹

2018

JST

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In this works, co-adsorption of CO, H 2 O and mechanism calculations of water gas shift reaction (WGSR) on ZnO 0 1 10 catalyst surface using the density functional theory (DFT) was investigated. Performing the most stable site of co-adsorbed CO and H 2 O with configuration and adsorption energy on the catalyst surface were indentified. The carboxyl mechanism of WGSR was proposed and examined then. Based on carboxyl mechanism, the beginning of reaction pathway with the most stable co-adsorbed CO and H 2 O configuration as initial state on ZnO 0 1 10 catalyst surface was considered. The resulted calculations pointed out that the pathway of WGSR mechanisms on the surface was favorable kinetically with rate-determining steps of 1.56 eV.

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“…The low temperature step uses Cu [6]-or Au [7][8][9]-based catalysts which often constitute the catalyst active phase [10][11][12]. Nevertheless, this apparently simple reaction is more complex that imagined and other factors must be considered such as the nature of the support [7,[13][14][15][16], the existence of point defect such as oxygen vacancies [17,18], or the catalyst preparation process [19]. Likewise, subtle modifications of the catalyst by doping with traces of other metals [20,21] or by formation of alloys [22,23] have been found to considerably improve the catalytic performance.…”

Section: Introductionmentioning

confidence: 98%

Role of step sites on water dissociation on stoichiometric ceria surfaces

2012

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The adsorption and dissociation of water on CeO 2 (111), CeO 2 (221), CeO 2 (331), and CeO 2 (110) has been studied by means of periodic density functional theory using slab models. The presence of step sites moderately affects the adsorption energy of the water molecule but in some cases as in CeO 2 (331) is able to change the sign of the energy reaction from endo-to exothermic which has important consequences for the catalytic activity of this surface. Finally, no stable molecular state has been found for water on CeO 2 (110) where the reaction products lead to a very stable hydroxylated surface which will rapidly become inactive.

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Water-gas shift activity of Cu surfaces and Cu nanoparticles supported on metal oxides

Cited by 120 publications

References 26 publications

Charge transfer, lattice distortion, and quantum confinement effects in Pd, Cu, and Pd–Cu nanoparticles; size and alloying induced modifications in binding energy

Charge transfer, lattice distortion, and quantum confinement effects in Pd, Cu, and Pd–Cu nanoparticles; size and alloying induced modifications in binding energy

CO-ADSORPTION OF CO, H2O AND MECHANISM OF WATER GAS SHIFT REACTION ON ZnO CATALYST SURFACE: A DENSITY FUNCTIONAL THEORY STUDY

Role of step sites on water dissociation on stoichiometric ceria surfaces

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