Hydrogen adsorption on<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:mi mathvariant="normal">Ru</mml:mi><mml:msub><mml:mi mathvariant="normal">O</mml:mi><mml:mn>2</mml:mn></mml:msub><mml:mrow><mml:mo>(</mml:mo><mml:mn>110</mml:mn><mml:mo>)</mml:mo></mml:mrow></mml:mrow></mml:math>: Density-functional calculations

Sun, Qiang; Reuter, Karsten; Scheffler, Matthias

doi:10.1103/physrevb.70.235402

Cited by 69 publications

(52 citation statements)

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“…At low coverage, the N and Ru-cus atoms attract charges from atoms around them, and at high coverage the Ru-cus, which was previously occupied by NO, slightly releases charges to the surrounding atoms while the previously empty Ru-cus attracts. A similar charge redistribution has been observed for the OH-bridge formation on RuO 2 (110) by Sun et al 22 and has been called a bond-order propagation effect.…”

Section: Geometric and Electronic Structure Of No On Ru-cussupporting

confidence: 73%

“…All atoms were fully relaxed, and the relaxation parameters are in agreement with other theoretical calculation. 22 Note that bond lengths of Ru-cus with the neighboring O atoms, as well as that of O-bridge with Ru-bridge, are shortened with respect to our calculated bulk values (presented in parenthesis in Figure 2). For example, the bond length between Ru-cus and the O atom below it is reduced from 2.012 Å in the bulk to 1.937 Å, while that between O-bridge and Ru-bridge goes from a bulk value of 2.044 to 1.968 Å.…”

Section: Structure Of Clean Ruo 2 (110)mentioning

confidence: 49%

“…These changes may be attributed to the charge redistribution at the surface induced by the creation of the dangling bonds on top of Ru-cus and O-bridge on RuO 2 (110). 22 For clean RuO 2 (110), one quantity of interest is the binding energy of O-bridge to Ru-bridge. We find it to be 1.64 eV, with respect to that of gaseous O 2 , close to that calculated by Kim et al 23 3.2.…”

Section: Structure Of Clean Ruo 2 (110)mentioning

confidence: 99%

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Interaction of NO with RuO₂(110) Surface: A First Principles Study

Hong¹,

Rahman

Jacobi

et al. 2007

J. Phys. Chem. C

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We report results of density functional theory calculations of the interaction of NO with the stoichiometric RuO 2 (110) surface that provide insights into the experimentally observed lack of reactivity for the system. We find that NO adsorbs on top of the undercoordinated Ru (Ru-cus) with an upright axis, and the adsorption energy (with zero-point contribution) changes from 1.61 eV for 0.5 ML to 1.49 eV for 1 ML coverage. Once all Ru-cus sites are occupied, NO adsorbs on O-bridge sites with adsorption energy of 0.66 eV, forming an asymmetric O‚‚‚N-O surface complex. We also find a high dissociation barrier of 3.22 eV for NO on Rucus. Although the activation energy for oxidation of NO is calculated to be about 1.2 eV, the location of the final state makes the formation of NO 2 only transient with a large probability of reverting back to NO. Additionally, the total energy difference for the reaction NO + NO f N 2 O + O on RuO 2 (110) is found to be about 1.35 eV. Comparison of results with those for a similar overlayer of CO on the surface show the NO-Ru-cus bond to be stronger than CO-Ru-cus, the difference arising from the contribution of the unpaired 2π* electrons for the former.

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Section: Geometric and Electronic Structure Of No On Ru-cussupporting

confidence: 73%

Section: Structure Of Clean Ruo 2 (110)mentioning

confidence: 49%

Section: Structure Of Clean Ruo 2 (110)mentioning

confidence: 99%

See 1 more Smart Citation

Interaction of NO with RuO₂(110) Surface: A First Principles Study

Hong¹,

Rahman

Jacobi

et al. 2007

J. Phys. Chem. C

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“…Ruthenium dioxide has been studied experimentally with LEED [12], TDS [13,14], HREELS [13], STM [3], and theoretically with DFT calculations [11,[15][16][17][18][19][20][21][22] and kinetic…”

Section: Introductionmentioning

confidence: 99%

Simulations of the thermodynamics and kinetics of NH 3 at the RuO 2 (110) surface

et al. 2017

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Ruthenium(IV)oxide (RuO2) is a material used for various purposes. It acts as a catalytic agent in several reactions, for example oxidation of carbon monoxide. Furthermore, it is used as gate material in gas sensors. In this work theoretical and computational studies were made on adsorbed molecules on RuO2 (110) surface, in order to follow the chemistry on the molecular level. Density functional theory calculations of the reactions on the surface have been performed. The calculated reaction and activation energies have been used as input for thermodynamic and kinetics calculations. A surface phase diagram was calculated, presenting the equilibrium composition of the surface at different temperature and gas compositions. The kinetics results are in line with the experimental studies of gas sensors, where water has been produced on the surface, and hydrogen is found at the surface which is responsible for the sensor response.

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“…Although the structural and vibrational properties of hydrogen on the surfaces of some oxides have been studied theoretically [48,49], the absorption mechanism of protons has not been well elucidated in an atomistic level so far.…”

Section: Proton Dynamics On Perovskite Oxide Surfacesmentioning

confidence: 99%

Ab initio study of proton dynamics on perovskite oxide surfaces

Shimojo

2007

Science and Technology of Advanced Materials

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First-principles studies of the proton dynamics in perovskite oxides and the water adsorption on various oxide surfaces are briefly reviewed. Recent progress in the study of the microscopic mechanism of the proton absorption from perovskite oxide surfaces is also presented. It is shown that dopant ions on the surface and oxygen vacancies in the inside just below the surface play an important role for the proton absorption, while oxygen vacancies on the surface are influential for the dissociative adsorption of water molecules. r

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Hydrogen adsorption onRuO2(110): Density-functional calculations

Cited by 69 publications

References 50 publications

Interaction of NO with RuO₂(110) Surface: A First Principles Study

Interaction of NO with RuO₂(110) Surface: A First Principles Study

Simulations of the thermodynamics and kinetics of NH 3 at the RuO 2 (110) surface

Ab initio study of proton dynamics on perovskite oxide surfaces

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Hydrogen adsorption onRuO2(110): Density-functional calculations

Cited by 69 publications

References 50 publications

Interaction of NO with RuO2(110) Surface: A First Principles Study

Interaction of NO with RuO2(110) Surface: A First Principles Study

Simulations of the thermodynamics and kinetics of NH 3 at the RuO 2 (110) surface

Ab initio study of proton dynamics on perovskite oxide surfaces

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Product

Resources

About

Interaction of NO with RuO₂(110) Surface: A First Principles Study

Interaction of NO with RuO₂(110) Surface: A First Principles Study