A photoemission study of the coadsorption of CO2 and Na on TiO2(110)-(1 × 1) and -(1 × 2) surfaces: adsorption geometry and reactivity

Nerlov, Jesper; Christensen, S.V.; Weichel, S.; Pedersen, E.; Møller, Preben J.

doi:10.1016/s0039-6028(96)00988-0

Cited by 81 publications

(54 citation statements)

References 26 publications

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“…PC q4, y2 and the hydrogen-terminated cluster which give a covalent picture of the interaction. There is essentially no charge transfer K ª TiO , 2 and the spin is located on potassium.…”

Section: Resultsmentioning

confidence: 99%

Effect of embedding and cluster size on the ab initio study of potassium adsorption at rutile(110)

Bredow

1999

Int. J. Quant. Chem.

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the adsorption process is discussed in terms of electronic structure and energetics.Comparison of available experimental data and previous theoretical studies with the present results show that medium-sized model clusters give a reasonable description of the adsorption process, independent of the embedding method. For very small models, even the qualitative picture of the K-TiO interaction changes when different embedding 2 techniques are used. These results can be generalized to develop rules for designing cluster models for metal adsorption on rutile surfaces.

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“…PC q4, y2 and the hydrogen-terminated cluster which give a covalent picture of the interaction. There is essentially no charge transfer K ª TiO , 2 and the spin is located on potassium.…”

Section: Resultsmentioning

confidence: 99%

Effect of embedding and cluster size on the ab initio study of potassium adsorption at rutile(110)

Bredow

1999

Int. J. Quant. Chem.

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“…The metal carbonates melt at a lower temperature and provide a gas-phase metal. Gas-phase metal which is a strong base reacts with CO 2 to produce CO [21].…”

Section: Fuel Gasificationmentioning

confidence: 99%

Effect of Coal Gases on Electrochemical Reactions in the Direct Carbon Fuel Cell System

Eom¹,

Ahn²,

Rhie³

et al. 2015

JOCET

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Abstract-Various carbonaceous fuels were evaluated in a Direct Carbon Fuel Cell (DCFC) system as energy sources. In order to investigate the characteristics of electrochemical reaction of various fuels in DCFC, three coals, such as Shenhua coal, Adaro coal, and Openblue coal which have different content of fixed carbon and volatile matter, were selected in this research. The characteristics of electrochemical reactions of fuels were investigated at 700℃ by potentiostatic method of the fuel cell and the effect of fuels properties is also discussed. The effect of gases from coals was investigated by using raw coal state and char state in present work. The gases, such as H 2 , CH 4 , CO and CO 2 , were detected in the exhaust gas of anode side by thermal decomposition of coal. It is confirmed that these gases have an effect on the electrochemical reaction on DCFC system by comparing of current density of raw coal and char.

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“…For example, doping of NiO with lithium reduces the catalytic activity of CO oxidation, possibly due to a reduction in oxygen mobility [39]. Co-adsorption of CO 2 with Na § leads to increased adsorption of CO2 on rutile [45]. The presence of Pd on titanium dioxide surfaces has been shown to enhance the photocatalytic decomposition of water [48].…”

Section: Ch 4 + Co 2 -4 2co +2h 2 (4)mentioning

confidence: 99%

Quantum chemical modelling case studies relevant to metal oxide dissolution and catalysis

Gerson

Jones

Simpson

et al. 2001

Ionics

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Abstract. Over the past 20 years quantum-chemical methods have been developed sufficiently so that they can now be applied to the elucidation of the complex mechanistic processes that occur during metal oxide dissolution and catalysis reactions. Many of the reactions occurring during these processes are not directly accessible to experimental techniques and therefore quantum-chemical modelling can be applied to probe the individual reaction steps involved in the overall mechanism.Quantum chemistry provides the means of calculating the electronic properties of solids (e.g. band structures) structural properties of solids and surfaces (for instance surface relaxation and rumpling) heats of formation and reaction, activation energies, spectroscopic excitation energies and vibrational frequencies. Three case studies are described, which have been chosen to cover a range of quantum chemical applications and methodologies. These case studies are a) the dissolution mechanism of MgO, b) the parameterisation of titanium dioxide for the determination of electronic properties and c) the mechanism and energetics of adsorption of Pd onto rutile. These case studies utilise Hartree-Fock semiempirical and ab initio quantum-chemical methods as well as density functional methodologies. A range of model types are used, namely cluster models embedded in pseudo-atoms, 3-dimensional periodic models and 2-dimensional periodic surface models.

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A photoemission study of the coadsorption of CO2 and Na on TiO2(110)-(1 × 1) and -(1 × 2) surfaces: adsorption geometry and reactivity

Cited by 81 publications

References 26 publications

Effect of embedding and cluster size on the ab initio study of potassium adsorption at rutile(110)

Effect of embedding and cluster size on the ab initio study of potassium adsorption at rutile(110)

Effect of Coal Gases on Electrochemical Reactions in the Direct Carbon Fuel Cell System

Quantum chemical modelling case studies relevant to metal oxide dissolution and catalysis

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