Oxygen vacancy formation energy at the Pd/CeO2(111) interface

Yang, Zhou; Lu, Zhansheng; Luo, Gaixia; Hermansson, Kersti

doi:10.1016/j.physleta.2007.04.068

Cited by 74 publications

(58 citation statements)

References 23 publications

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“…The Perdew-Burke-Ernzerhof functional 30 accounts for exchange and correlation. In common with other works, [6][7][8]11,19,[21][22][23][24][25][26][27] we use DFT corrected for on-site Coulomb interactions ͑DFT+ U͒. U = 5 eV and is applied to the Ce 4f states.…”

Section: Methodsmentioning

confidence: 99%

“…We also consider a catalytic cycle, which involves oxidation of CO using an oxygen atom from adsorbed O 2 , and show how this reaction is affected by the surface structure and doping. We use DFT corrected for on-site Coulomb interactions ͑DFT+ U͒ to describe reduced Ce ions in the ͑110͒ and ͑100͒ surfaces [6][7][8]11,19,[21][22][23][24][25][26][27] and study the interaction of atomic and molecular oxygen and NO 2 with Au-doped ͑110͒ and ͑100͒ ceria surfaces. Each doped surface carries two oxygen vacancies.…”

Section: Introductionmentioning

confidence: 99%

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Healing of oxygen vacancies on reduced surfaces of gold-doped ceria

Nolan¹

2009

The Journal of Chemical Physics

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Access to the full text of the published version may require a subscription. As an oxidation-reduction catalyst, ceria can catalyze molecular oxidation and reduction. There has been a focus on understanding and enhancing the vacancy formation process to improve the oxidative power of ceria. However, it is important to also address healing of the surface vacancy. To investigate healing of oxygen vacancies in ceria, we study the interaction of atomic and molecular oxygen and NO 2 with oxygen vacancies on gold-doped ͑110͒ and ͑100͒ surfaces using density functional theory, corrected for on-site Coulomb interactions ͑DFT+ U͒. For atomic and molecular oxygen, adsorption at the reduced surface is favorable and results in an oxygen atom sitting in an oxygen lattice site, healing the oxygen vacancy. On undoped surfaces, O 2 adsorbs as a peroxo ͑O 2 2− ͒ species. However, on the doped ͑110͒ surface a superoxo ͑O 2 − ͒ species is present. When NO 2 adsorbs ͑exothermically͒ at a divacancy surface, one oxygen of the molecule sits in the vacancy site and the N-O distances are elongated and an ͓NO 2 ͔ − anion forms, similar to the undoped surface. Vacancy healing of ceria surfaces is favorable, even if vacancy formation is enhanced, justifying the current focus on improving the oxidative power of ceria. We briefly examine a catalytic cycle: the reaction of CO with adsorbed O 2 on the undoped and doped surfaces, and find that the doped ͑110͒ surface facilitates CO oxidation. Rights

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Section: Methodsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Healing of oxygen vacancies on reduced surfaces of gold-doped ceria

Nolan¹

2009

The Journal of Chemical Physics

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“…Several experimental [8][9][10][11][12][13]18,19] and theoretical studies [1][2][3][20][21][22][23][24][25][26][27][28][29] have examined how one or two transition metal dopants can affect the activity of the ceria surface; however, an electronic level explanation remains incomplete. For example, density functional theory (DFT) studies have demonstrated that Pd becomes the reduction center for O-vacancy formation or methane conversion when doped into CeO 2 [27][28][29][30]. Herein, density functional theory (DFT + U) is used to examine the energetic and electronic structure effects of all groups IV-XII transition metal dopants on CeO 2 (1 1 1) reducibility and C-H bond activation.…”

Section: Introductionmentioning

confidence: 99%

Periodic trends of oxygen vacancy formation and C–H bond activation over transition metal-doped CeO2 (1 1 1) surfaces

Krcha

Mayernick

Janik

2012

Journal of Catalysis

148

206

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“…It has been extended into other systems, e.g., carbon nanotubes or graphene (Li et al, 2010;Chattaraj et al, 2009), transition metals (Cramer et al, 2009), semiconductors (Jin et al, 2011), and metals (e.g., Pd, Au, Cu) (Yang et al, 2007).…”

Section: Density Functional Theorymentioning

confidence: 99%