Density Functional Theory Study of Water Dissociative Chemisorption on the Fe3O4(111) Surface
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Abstract:
Water dissociative chemisorption on the Feoct-tet1-terminated Fe3O4(111) surface was studied using periodic density functional theory (DFT) at both low and high water coverage. The active sites and adsorption patterns were identified, and the dissociation pathways and energetics were calculated. It was found that water can undergo dissociative chemisorption to form a surface hydroxyl group and a H atom with a favorable thermochemical energy and a moderate activation barrier at low coverage. This reaction can be readily catalyzed by water molecules around the active sites. We found that direct breakup of the hydroxyl group into H and O adatoms on the surface is energetically difficult and higher water coverage has an only modest effect on catalyzing the reaction. Our results are consistent with the kinetic and isotope exchange experiments.Keywords:
Chemisorption
Kinetic isotope effect
Journal of the Chemical Society Faraday Transactions 1 Physical Chemistry in Condensed Phases (1981)
The kinetic isotope effect for proton transfer reactions between ethyl nitroacetate and a series of O-bases has been calculated for the linear complex model. The influence of both the adiabaticity of proton transitions from some vibrational energy levels and of the anharmonicity of proton vibrations on the dependence of the kinetic isotope effect on reaction free energy has been investigated.
Kinetic isotope effect
Vibrational energy
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Chemisorption
Sticking coefficient
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Metastable states in N2O+ and NO2+ have been observed, the product ion of the metastable dissociation being NO+ in each case. In N2O+ (m), with a half-life of ≤0.2×10−6 sec, the total kinetic energy given to the fragments NO+ and N was found to be 1.05±0.05 eV. In NO2+ (m) two processes are found, one of half-life 0.7±0.1×10−6 sec which leads to a total kinetic-energy release of 1.12±0.10 eV, and a second of half-life 2.5±0.5×10−6 sec which leads to a total kinetic-energy release of 0.51±0.10 eV. The effect of pressure on peak height shows the metastable peak from N2O+ to possess a unimolecular component, which, under proper conditions of operation, can be made to predominate over a normally intense collision-induced dissociation peak. The metastable peaks from NO2+ both arise from unimolecular dissociation processes.
Metastability
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Chemisorption
Physisorption
Reactivity
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Chemisorption
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Chemisorption
Self-ionization of water
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Chemisorption
Physisorption
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The chemisorption of hydrogen on the multilayer surface segregated Au-Ag alloy is investigated using Green function method and the multicoupling self-consistent coherent-potential approximation. The interaction between chemisorption and multilayer surface segregation is discussed in detail. The chemisorption-induced surface segregation can change greatly the surface component of the alloy as well as the chemisorption energy. For H/Au-Ag system, a fluctuation characteristic of the calculated values of chemisorption energy is found if increasing the number of surface layers to calculate.
Chemisorption
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Chemical effects of Mo and B on the Cs chemisorption onto stainless steel (SS) were predicted using a chemical equilibrium calculation based on an assumed model. A step reaction model for the Cs chemisorption process considering surface oxide layer formed on SS was assumed based on a literature review. Resultant major Cs compounds by Cs chemisorption were calculated for the two types of SS having different oxide surface layer structures. It is seen that Mo has induced the formation of Cs2MoO4 as a major Cs compound. On the other hand, little effects were observed for B. Cs-Si-O compounds were major resultant compounds regardless of Mo or B existence, indicating the stability of Cs-Si-O compounds. The results suggest that Cs-Mo-O in addition to Cs-Si-O compounds should be considered for further investigation on Cs chemisorption.
Chemisorption
Chemical Stability
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Kinetic isotope effect
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