Oxidation and Dissociation of Formyl on Ni(111), Ni(110) and Ni(100) Surfaces: A Comparative Density Functional Theory Study

Mohsenzadeh, Abas; Bolton, Kim; Richards, Tobias

doi:10.1007/s11244-015-0482-x

Cited by 2 publications

(3 citation statements)

References 66 publications

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“…The parameters used in this work have been used in previous, successful calculations of similar catalytic reactions 17,52,53]. In addition, calculations made both here and in our previous work [39] confirm that the trends presented here are converged with respect to all important parameters, such as the size of the unit cell, the energy cut-off and the k-point mesh.…”

Section: Computational Methods and Modelssupporting

confidence: 78%

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A density functional theory study of reactions of relevance to catalytic hydrocarbon synthesis and combustion

Arya¹,

Niklasson²,

Mohsenzadeh³

et al. 2018

Theor Chem Acc

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Synthesis and combustion of hydrocarbons on a series of metal surfaces (Ag, Au, Al, Cu, Rh, Pt and Pd) were investigated using density functional theory (DFT). The adsorption energies for all species involved in these reactions, as well as the reaction energies and activation barriers on these surfaces, were calculated using the same models and DFT methods. The results were used to test the validity of the Brønsted-Evans-Polanyi (BEP) and transition state scaling (TSS) relationships for these reactions on these metal surfaces. The BEP relationship appears to be a valid indicator for the synthesis reactions with R 2 values of 0.83, 0.88 and 0.94 for CO dissociation, CO hydrogenation and formyl (CHO) dissociation to CH + O, respectively. In addition to CH splitting, which has been studied before, the BEP relationship also appears to be valid for the CH oxidation and CHO dissociation to CO + H combustion reactions with R 2 values of 0.94, 0.89 and 0.88, respectively. Also, the TSS relationship is excellent with a R 2 value of 1 for all synthesis and combustion reactions. The BEP and TSS relationships were subsequently used to estimate the energetics of the synthesis and combustion reactions on Ni, Co and Fe surfaces. The results reveal that the transition state energies estimated by the TSS relationships are in better agreement with data obtained from DFT calculations than the activation energies estimated by the BEP relationships. Therefore, the TSS relationship is preferred when predicting energetics of these reactions on these surfaces.

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Section: Computational Methods and Modelssupporting

confidence: 78%

“…Formyl (CHO) is also an important intermediate in hydrocarbon synthesis, FTS and hydrocarbon combustion [17,18]. In contrast to hydrocarbon synthesis, the catalytic combustion of hydrocarbons is a very important technology for efficient energy production [19].…”

Section: Introductionmentioning

confidence: 99%

A density functional theory study of reactions of relevance to catalytic hydrocarbon synthesis and combustion

Arya¹,

Niklasson²,

Mohsenzadeh³

et al. 2018

Theor Chem Acc

Self Cite

View full text Add to dashboard Cite

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“…Bimetallic catalysts are promising and economical materials for many important processes such as CO oxidation, fuel cells and the partial oxidation of methanol. Bimetallic catalysts have interesting electronic, optical, magnetic properties as well as many technological applications, e.g., in storage technology, magnetic detection techniques and drug delivery [1][2][3][4][5]. The formation of bimetallic catalysts differs significantly from monometallic catalysts due to the mutual promotion as a result of decreasing the metalsupport interactions [6].…”

Section: Introductionmentioning

confidence: 99%

Ab initio study of the adsorption of 3d transition metals on Ni(100) surface

et al. 2020

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Nickel based catalysis has shown high activity, selectivity and stability more than mono-Ni surface catalysis in energy and environmental applications. First principle calculations based on Density Functional Theory and the Generalized Gradient Approximation are performed to investigate the structural, electronic, and magnetic properties of M/Ni(100); M=Fe, Co, and Cu systems at 0.25, 0.50 and 1.00 monolayer coverage. Ferromagnetic (FM) configuration is found to be more stable than non-magnetic configuration for all studied elements. Adsorption of Fe and Co on Ni(100) surface enhances the FM properties of admetal and substrate at all coverage. Whereas, Cu decreases the FM properties of the topmost Ni(100) surface atom and kept almost non-magnetic. The d band center is calculated for the admetal and topmost Ni surface atom at all coverages. The obtained results are explained by Hammer-Nørskov model to predict the change on the reactivity of Ni surface by adding the adsorbed metals. The calculations reveal that there is no clear relationship between the d band-center and the magnetic moments of the Ni surface layer.

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Oxidation and Dissociation of Formyl on Ni(111), Ni(110) and Ni(100) Surfaces: A Comparative Density Functional Theory Study

Cited by 2 publications

References 66 publications

A density functional theory study of reactions of relevance to catalytic hydrocarbon synthesis and combustion

A density functional theory study of reactions of relevance to catalytic hydrocarbon synthesis and combustion

Ab initio study of the adsorption of 3d transition metals on Ni(100) surface

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