DFT study of CO adsorption on Pd-SnO2(1 1 0) surfaces

Bechthold, P.; Pronsato, M.E.; Pistonesi, Carolina

doi:10.1016/j.apsusc.2015.03.149

Cited by 42 publications

(12 citation statements)

References 47 publications

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“…These results can be further interpreted in view of orbital overlapping. Figure 7 thus depicts the DOS of H 1s and N 2p in Cat⋅⋅(2H) state, the overlap between H 1s and N 2p increases in Co 4 @N‐CNT⋅⋅(2H) if compared with N‐CNT⋅⋅(2H), indicating a stronger N−H bond within Co 4 @N‐CNT⋅⋅(2H) (Figure 6, IM2) than in the case of N‐CNT⋅⋅(2H) (Figure 6, IM2) [70–72] . In addition, the increased DOS near Fermi level for Co 4 @N‐CNT⋅⋅(2H) is beneficial to its subsequent hydrogenation reaction (Figure 7).…”

Section: Resultsmentioning

confidence: 96%

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H₂ Activation with Co Nanoparticles Encapsulated in N‐Doped Carbon Nanotubes for Green Synthesis of Benzimidazoles

et al. 2020

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Co nanoparticles (NPs) encapsulated in N‐doped carbon nanotubes (Co@NC900) are systematically investigated as a potential alternative to precious Pt‐group catalysts for hydrogenative heterocyclization reactions. Co@NC900 can efficiently catalyze hydrogenative coupling of 2‐nitroaniline to benzaldehyde for synthesis of 2‐phenyl‐1H‐benzo[d]imidazole with >99 % yield at ambient temperature in one step. The robust Co@NC900 catalyst can be easily recovered by an external magnetic field after the reaction and readily recycled for at least six times without any evident decrease in activity. Kinetic experiments indicate that Co@NC900‐promoted hydrogenation is the rate‐determining step with a total apparent activation energy of 41±1 kJ mol−1. Theoretical investigations further reveal that Co@NC900 can activate both H2 and the nitro group of 2‐nitroaniline. The observed energy barrier for H2 dissociation is only 2.70 eV in the rate‐determining step, owing to the presence of confined Co NPs in Co@NC900. Potential industrial application of the earth‐abundant and non‐noble transition metal catalysts is also explored for green and efficient synthesis of heterocyclic compounds.

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Section: Resultsmentioning

confidence: 96%

“…(Figure 6, IM2). [70][71][72] In addition, the increased DOS near Fermi level for Co 4 @N-CNT••(2H) is beneficial to its subsequent hydrogenation reaction (Figure 7). [37] After H 2 dissociation on the catalyst, adsorption of 1 a on the Cat••(2H) adduct is a prerequisite for subsequent hydrogenation of the nitro group.…”

Section: Samplementioning

confidence: 99%

H₂ Activation with Co Nanoparticles Encapsulated in N‐Doped Carbon Nanotubes for Green Synthesis of Benzimidazoles

et al. 2020

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“…For example, P. Bechthold used DFT to calculate the electron transfer when CO was adsorbed on the SnO 2 (110) surface. When CO was adsorbed on the top of Sn atom, it reduced charges of 0.121 e, which transferred to CO molecules [37]. The whole system energy could also be obtained by DFT.…”

Section: Introductionmentioning

confidence: 99%

Size effect on oxygen vacancy formation and gaseous adsorption in ZnO nanocrystallites for gas sensors: a first principle calculation study

Liu

Gao

et al. 2020

Appl. Phys. A

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The first principle calculation based on density function theory was used to investigate the crystallite size effect of ZnO semiconductor, the size of which was controlled from 0.325 to 1.625 nm. The formation energy of oxygen vacancy increased from 3.855 to 6.256 eV, showing incremental difficulties in the formation of defects. The densities of states of ZnO super cells with complete and defective ( 110) surface were calculated, concluding positive dependences of carrier mobility and conductivity on crystallite size. The oxygen species of O − and O 2 − were considered as adsorbates on ZnO super cells with defective (110) surface. In case of crystallite size below 1.3 nm, the adsorption energy of O − increased with crystallite size, while the one of O 2 − kept constant, inferring that the oxygen adsorption was dominated by O − . A competitive adsorption between both species was found when crystallite size was over 1.3 nm. The adsorption of O − was inhibited by the incremental adsorption energy of O 2 − , which was the dominated species on ZnO crystallite surface.

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“…The adsorption of carbon monoxide (CO) on transition metal surfaces has been studied with the aim of understanding the chemical bonding of CO to the surface [1][2][3][4]. Based on recent results, the CO bonding mechanism to transition metals (TM) is well understood according to the Blyholder model [5,6].…”

Section: Introductionmentioning

confidence: 99%

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

Borji

Pour

Karimi³

et al. 2017

Progress in Reaction Kinetics and Mechanism

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The theoretical molecular adsorption energies, vibrational frequencies and total density of states of carbon monoxide (CO) on the (100), (110) and (111) surfaces of the face-centred cubic (FCC) crystalline phase of metallic cobalt were investigated using density functional theory calculations. The on-top adsorption state and three surface coverages were used for comparison of the results. The geometries of cobalt FCC surfaces, as well as those with adsorbed CO molecules and the CO binding energies were calculated with the generalised gradient approximation (GGA-D) using the revised revPBE-D3(BJ) functional. The theoretical results for adsorption energies of carbon monoxide were proportional to the electron density of the cobalt surfaces, according to the following order: FCC (100) > FCC (110) > FCC (111). For CO adsorbed on the surface of cobalt metal the C–O distance increases, producing a weakening of the bond and the calculated stretching frequency decreases when compared with the isolated molecule.

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DFT study of CO adsorption on Pd-SnO2(1 1 0) surfaces

Cited by 42 publications

References 47 publications

H₂ Activation with Co Nanoparticles Encapsulated in N‐Doped Carbon Nanotubes for Green Synthesis of Benzimidazoles

H₂ Activation with Co Nanoparticles Encapsulated in N‐Doped Carbon Nanotubes for Green Synthesis of Benzimidazoles

Size effect on oxygen vacancy formation and gaseous adsorption in ZnO nanocrystallites for gas sensors: a first principle calculation study

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

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DFT study of CO adsorption on Pd-SnO2(1 1 0) surfaces

Cited by 42 publications

References 47 publications

H2 Activation with Co Nanoparticles Encapsulated in N‐Doped Carbon Nanotubes for Green Synthesis of Benzimidazoles

H2 Activation with Co Nanoparticles Encapsulated in N‐Doped Carbon Nanotubes for Green Synthesis of Benzimidazoles

Size effect on oxygen vacancy formation and gaseous adsorption in ZnO nanocrystallites for gas sensors: a first principle calculation study

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

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H₂ Activation with Co Nanoparticles Encapsulated in N‐Doped Carbon Nanotubes for Green Synthesis of Benzimidazoles

H₂ Activation with Co Nanoparticles Encapsulated in N‐Doped Carbon Nanotubes for Green Synthesis of Benzimidazoles