The Molecular Adsorption of Carbon Monoxide on Cobalt Surfaces: A Dft Study

Borji, Fatemeh; Pour, Ali Nakhaei; Karimi, Javad; Izadyar, Mohammad; Keyvanloo, Zahra; Hashemian, Mohamadreza

doi:10.3184/146867816x14799161258479

Cited by 6 publications

(8 citation statements)

References 27 publications

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“…C 2 H 4 Li complex can adsorb maximum three CO, four CO 2 , four NO, two NO 2 , three SO, and three SO 2 molecules and the optimized structures are shown in Figure . Adsorption of maximum number of CO and CO 2 molecule on Li metal surface can be useful for the study of catalytic oxidation of CO molecule and hydrogenation of CO . These reactions play an important role in syngas production, water–gas shift production and Fischer–Tropsch process .…”

Section: Resultsmentioning

confidence: 99%

Organolithium complex as a gas sensing material for oxides from ab initio calculations and molecular dynamics simulations

Ingale

Konda

Chaudhari

2018

Int J of Quantum Chemistry

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Gas sensing study of C2H4Li complex toward oxides viz. CO, CO2, NO, NO2, SO, and SO2 gas molecules has been carried out using ab initio method. Different possible configurations of gas molecule adsorption on C2H4Li complex are considered. The structural parameters of most stable configuration of gas molecule adsorbed complexes are thoroughly analysed. Electronic properties are studied using total density of states (DOS) plot. Charge transferred between the gas molecule and the substrate is studied using NBO charge analysis. Gas sensing of all the six gas molecules is possible at ambient conditions. Atom centred density matrix propagation (ADMP) molecular dynamics simulations confirmed that all the gas molecules remain adsorbed on C2H4Li complex at room temperature during the simulation. This study suggests that the C2H4Li complex acts as a novel gas sensing material for CO, CO2, NO, NO2, SO, and SO2 gas molecules at ambient conditions, below room temperature as well as at high pressure.

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Section: Resultsmentioning

confidence: 99%

Organolithium complex as a gas sensing material for oxides from ab initio calculations and molecular dynamics simulations

Ingale

Konda

Chaudhari

2018

Int J of Quantum Chemistry

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“…In the catalytic process, both CO and alkene molecules are commonly adsorbed onto adjacent Co atom sites to facilitate hydrogenation and C–C coupling reactions. However, traditional metallic Co catalysts typically exhibit a nearly uniform Co–Co localized symmetry structure, leading to identical charge distributions between neighboring Co atom sites (a nonpolar domain). − This characteristic causes a strong dipole–dipole repulsive force between the adsorbed species, hindering the adsorption and activation of reactants and intermediates. Meanwhile, the insertion of CO into alkenes, which is the rate-determining step, becomes challenging.…”

Section: Introductionmentioning

confidence: 99%

Efficient Alkene Hydroformylation by Co–C Symmetry-Breaking Sites

Zhang,

Chen,

Wei

et al. 2024

J. Am. Chem. Soc.

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Alkene hydroformylation is one of the largest industrial reactions on an industrial scale; however, the development of nonnoble heterogeneous catalysts is usually limited by their low activities and stabilities. Herein, we constructed a 1% Co 2 C/ SiO 2 catalyst featuring Co−C vacancy −Co−C symmetry-breaking sites, which generated a polar surface exhibiting a moderate charge density gradient at the localized Co atoms. Comparatively, this catalyst exhibited notable enhancements in the adsorption and activation of the reactants, as well as in the polarity between intermediates. Significantly, the spatial distance between the adsorption sites of intermediates was reduced, thereby effectively decreasing the energy barrier of reaction processes. As the density of the symmetry-breaking sites increased, the turnover number for propene hydroformylation soared to 18 363, exceeding the activity of heterogeneous Co-based catalysts reported thus far by 1 or 2 orders of magnitude, and the catalyst exhibited high stability during the reaction. This study provides a methodology for constructing atomically active sites, which holds great potential for the design and development of highly efficient catalysts.

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“…Cobalt is generally preferred over Fe and Ru for FTS as it possesses high activity and selectivity in the production of long-chain hydrocarbons from syngas [45][46][47][48]. Ge et al [30] reported a density functional theory study which was used to analyze the first steps in the mechanism of Fischer-Tropsch synthesis, i.e., CO 24}, low-coverage pathways with activation energies that lie below the energy of gas-phase CO were identified.…”

Section: Introductionmentioning

confidence: 99%

Density Functional Theory Study of the Hydrogenation of Carbon Monoxide over the Co (001) Surface: Implications for the Fischer–Tropsch Process

2023

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The increasing demand for renewable fuels and sustainable products has encouraged growing interest in the development of active and selective catalysts for the conversion of carbon monoxide into desirable products. The Fischer–Tropsch process consists of the reaction of a synthesis gas mixture containing carbon monoxide and hydrogen (syngas), which are polymerized into liquid hydrocarbon chains, often using a cobalt catalyst. Here, first-principles calculations based on the density functional theory (DFT) are used to investigate the reaction mechanism of the Fischer–Tropsch synthesis over the Co (001) surface. The most energetically favorable adsorption configurations of the species involved in the carbon monoxide hydrogenation process are identified, and the possible elementary steps of hydrogenation and their related transition states are explored using the Vienna Ab initio simulation package (VASP). The results provide the mechanisms for the formation of CH4, CH3OH and C2H2 compounds, where the calculations suggest that CH4 is the dominant product. Findings from the reaction energies reveal that the preferred mechanism for the hydrogenation of carbon monoxide is through HCO and cis-HCOH, and the largest exothermic reaction energy in the CH4 formation pathway is released during the hydrogenation of cis-HCOH (−0.773 eV). An analysis of the kinetics of the hydrogenation reactions indicates that the CH production from cis-HCOH has the lowest energy barrier of just 0.066 eV, and the hydrogenation of CO to COH, with the largest energy barrier of 1.804 eV, is the least favored reaction kinetically.

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The Molecular Adsorption of Carbon Monoxide on Cobalt Surfaces: A Dft Study

Cited by 6 publications

References 27 publications

Organolithium complex as a gas sensing material for oxides from ab initio calculations and molecular dynamics simulations

Organolithium complex as a gas sensing material for oxides from ab initio calculations and molecular dynamics simulations

Efficient Alkene Hydroformylation by Co–C Symmetry-Breaking Sites

Density Functional Theory Study of the Hydrogenation of Carbon Monoxide over the Co (001) Surface: Implications for the Fischer–Tropsch Process

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