Journal ArticleDOI
CO oxidation on single and multilayer Pd oxides on Pd(111): mechanistic insights from RAIRS
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TLDR
In this paper, the authors investigated the oxidation of CO on the Pd5O4 surface oxide and a multilayer PdO(101) film on Pd(111) using direct, isothermal rate measurements, reflection absorption infrared spectroscopy (RAIRS) and density functional theory calculations.About:
This article is published in Catalysis Science & Technology.The article was published on 2014-10-06. It has received 29 citations till now. The article focuses on the topics: Oxide & Reaction rate.read more
Citations
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Journal ArticleDOI
Surface science under reaction conditions: CO oxidation on Pt and Pd model catalysts
TL;DR: A large body of evidence supports the conjecture that these oxides are more reactive than the corresponding O-covered metallic surfaces under similar conditions, although still debated in the literature.
Journal ArticleDOI
In situ dynamic tracking of heterogeneous nanocatalytic processes by shell-isolated nanoparticle-enhanced Raman spectroscopy.
Hua Zhang,Chen Wang,Han-Lei Sun,Gang Fu,Shu Chen,Yue-Jiao Zhang,Binghui Chen,Jason R. Anema,Zhilin Yang,Jian-Feng Li,Zhong-Qun Tian +10 more
TL;DR: In situ SHINERS can provide a deep understanding of the fundamental concepts of catalysis by identifying the working mechanisms for CO oxidation over PtFe and Pd nanocatalysts, which are typical low- and high-temperature catalysts, respectively.
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Catalyst Chemical State during CO Oxidation Reaction on Cu(111) Studied with Ambient-Pressure X-ray Photoelectron Spectroscopy and Near Edge X-ray Adsorption Fine Structure Spectroscopy.
TL;DR: The main reaction intermediate was found to be CO2(δ-), with a coverage that correlates with the amount of Cu2O, suggesting that this phase is the most active for CO oxidation.
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The Role of Oxides in Catalytic CO Oxidation over Rhodium and Palladium
Johan Gustafson,Olivier Balmes,Chu Zhang,Mikhail Shipilin,Andreas Schaefer,Benjamin Hagman,Lindsay R. Merte,Lindsay R. Merte,Natalia M. Martin,Per-Anders Carlsson,Maciej Jankowski,Ethan J. Crumlin,Edvin Lundgren +12 more
TL;DR: In this paper, the phase responsible for catalytic activity is still under debate, despite decades of investigations, and a simple but yet conclusive study of single crystal Rh and Pd model catalysts, resolving this controversy.
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Vacancy-Mediated Processes in the Oxidation of CO on PdO(101).
TL;DR: Vacancy-mediated processes that are involved in the oxidation of CO on the PdO(101) surface as determined from UHV surface science experiments and density functional theory (DFT) calculations are discussed.
References
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Generalized Gradient Approximation Made Simple
TL;DR: A simple derivation of a simple GGA is presented, in which all parameters (other than those in LSD) are fundamental constants, and only general features of the detailed construction underlying the Perdew-Wang 1991 (PW91) GGA are invoked.
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Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set.
Georg Kresse,Jürgen Furthmüller +1 more
TL;DR: An efficient scheme for calculating the Kohn-Sham ground state of metallic systems using pseudopotentials and a plane-wave basis set is presented and the application of Pulay's DIIS method to the iterative diagonalization of large matrices will be discussed.
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Projector augmented-wave method
TL;DR: An approach for electronic structure calculations is described that generalizes both the pseudopotential method and the linear augmented-plane-wave (LAPW) method in a natural way and can be used to treat first-row and transition-metal elements with affordable effort and provides access to the full wave function.
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From ultrasoft pseudopotentials to the projector augmented-wave method
Georg Kresse,Daniel P. Joubert +1 more
TL;DR: In this paper, the formal relationship between US Vanderbilt-type pseudopotentials and Blochl's projector augmented wave (PAW) method is derived and the Hamilton operator, the forces, and the stress tensor are derived for this modified PAW functional.
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Infrared reflection-absorption spectroscopy of adsorbed molecules
TL;DR: Theoretical and experimental aspects of this method in a single reflection mode are discussed in this paper, where vibrational frequencies of the C-O stretch allow determination of adsorption sites.