CO2 dissociation on Ni(211)

Cao, Dong-Bo; Li, Yongwang; Wang, Jianguo; Jiao, Haijun

doi:10.1016/j.susc.2009.08.008

Cited by 49 publications

(31 citation statements)

References 44 publications

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“…The lowestEb for the chemisorption of CO2 gas molecule at Czi active site is indicative of a nearly barrierless reaction and shows a good correlation with the highest f + (r) value reported in Table 4. The values are for the particular molecular model containing all of the active sites stipulated but are consistent with reports of chemisorption of CO2 on various carbonaceous models as an exothermic process associated with low adsorption energies [28,43,[121][122][123]. Table 5.…”

Section: Co2 Chemisorption On Reactive Edgesupporting

confidence: 86%

Density functional theory molecular modelling and experimental particle kinetics for CO2–char gasification

Roberts

Everson

Domazetis

et al. 2015

Carbon

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Experimental measurements and DFT atomistic modelling were conducted to elucidate the mechanisms for gasification chemistry of char with CO2 gas. The molecular models used were based on experimental representations of coal chars derived from the vitrinite-and inertinite-rich South African coals at 1000 . The HRTEM and XRD techniques were used to construct parallelogram-shaped PAH stacks of highest frequency in the vitrinite-rich (7x7) and intertinite-rich (11x11) char structures. Computations were executed to get the nucleophillic Fukui functions, at DFT-DNP level, to elucidate the nature and proportions of carbon active sites and quantify their reactivity. The DFT-DNP-computed reaction pathways and transition states, to obtain the energy of reaction and activation energies for the gasification reactions of CO2 with active carbon sites were examined. These results were compared with TGA experimental results at 900-980 . The mean nucleophillic Fukui function of the H-terminated char models and active sites located at similar edge positions

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Section: Co2 Chemisorption On Reactive Edgesupporting

confidence: 86%

Density functional theory molecular modelling and experimental particle kinetics for CO2–char gasification

Roberts

Everson

Domazetis

et al. 2015

Carbon

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“…These bands can be attributed to monodentate formates adsorbed onto Ni 0 particles [30]. Considering the results presented above, surface formates can arise from a surface reaction between dissociated hydrogen and physisorbed or adsorbed perturbed CO 2 molecules [20], such as in:…”

Section: Ftir Measurementsmentioning

confidence: 89%

“…The pathway involving direct dissociation of CO 2 , corroborated by DFT studies [16], does not totally match with the CO 2 methanation. Indeed, the presence of H 2 in the gas feed is important only after the CO dissociation, whereas other DFT [20] and experimental [10] studies have highlighted the formation of products such as formates, which are energetically more favorable than the direct dissociation. In addition, mechanisms involving CO as intermediate do not take into account the competitive Reverse Water Gas Shift (RWGS) reaction, which leads to the formation of CO 2 and H 2 .…”

Section: Introductionmentioning

confidence: 99%

Insight into CO2 methanation mechanism over NiUSY zeolites: An operando IR study

Westermann

Azambre

Bacariza

et al. 2015

Applied Catalysis B: Environmental

230

123

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“…Despite these many experimental studies, the energetics of CO2 reduction over iron surfaces are still not well understood. Although the extent of CO2 activation has been investigated computationally on various low Miller index surfaces of Cu 11,12 , Ni 13 and Co 14 as well as its dissociation and hydrogenation [15][16][17][18][19][20][21] , this is not the case for the Fe facets, where there is no detailed computational study to complement the extensive experimental work [22][23][24][25][26][27] .…”

Section: Introductionmentioning

confidence: 99%

CO₂ activation and dissociation on the low miller index surfaces of pure and Ni-coated iron metal: a DFT study

Kwawu

Tia

Adei

et al. 2017

Phys. Chem. Chem. Phys.

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We have used spin polarized density functional theory calculations to perform extensive mechanistic studies of CO2 dissociation into CO and O on the clean Fe (100), (110) and (111) surfaces and on the same surfaces coated by a monolayer of nickel. CO2 chemisorbs on all three bare facets and binds more strongly to the stepped (111) surface than on the open flat (100) and close-packed (110) surfaces, with adsorption energies of -88.7 kJmol -1 , -70.8 kJmol -1 and -116.8 kJmol -1 on the (100), (110) and (111) (110) and (111) facets respectively. We have also investigated the thermodynamics and activation energies for CO2 dissociation into CO and O on the bare and Ni-deposited surfaces.Generally, we found that the dissociative adsorption states are thermodynamically preferred over molecular adsorption, with the dissociation most favoured thermodynamically on the closepacked (110) facet. The trends in activation energy barriers were observed to follow that of the trends in surface work functions; consequently, the increased surface work functions observed on the Ni-deposited surfaces resulted in increased dissociation barriers and vice versa. These results suggest that measures to lower the surface work function will kinetically promote the dissociation of CO2 to CO and O, although the instability of the activated CO2 on the Ni-covered 2 surfaces will probably result in CO2 desorption from the nickel-doped iron surfaces, as is also seen on the Fe(110) surface. Graphical abstract Introduction

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CO2 dissociation on Ni(211)

Cited by 49 publications

References 44 publications

Density functional theory molecular modelling and experimental particle kinetics for CO2–char gasification

Density functional theory molecular modelling and experimental particle kinetics for CO2–char gasification

Insight into CO2 methanation mechanism over NiUSY zeolites: An operando IR study

CO₂ activation and dissociation on the low miller index surfaces of pure and Ni-coated iron metal: a DFT study

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CO2 dissociation on Ni(211)

Cited by 49 publications

References 44 publications

Density functional theory molecular modelling and experimental particle kinetics for CO2–char gasification

Density functional theory molecular modelling and experimental particle kinetics for CO2–char gasification

Insight into CO2 methanation mechanism over NiUSY zeolites: An operando IR study

CO2 activation and dissociation on the low miller index surfaces of pure and Ni-coated iron metal: a DFT study

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CO₂ activation and dissociation on the low miller index surfaces of pure and Ni-coated iron metal: a DFT study