Journal ArticleDOI
Finite-Size Effects in O and CO Adsorption for the Late Transition Metals
Andrew A. Peterson,Lars C. Grabow,Thomas P. Brennan,Bonggeun Shong,Chin Chun Ooi,Di Wu,Christina W. Li,Amit Kushwaha,Andrew J. Medford,Felix Mbuga,Lin Li,Jens K. Nørskov,Jens K. Nørskov +12 more
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In this article, the authors used density functional theory to study adsorption of representative adsorbates, CO and O, on the late transition metals Co, Ni, Cu, Ir, Pd, Ag, Rh, Pt and Au.Abstract:
Gold is known to become significantly more catalytically active as its particle size is reduced, and other catalysts are also known to exhibit finite-size effects. To understand the trends related to finite-size effects, we have used density functional theory to study adsorption of representative adsorbates, CO and O, on the late transition metals Co, Ni, Cu, Ir, Pd, Ag, Rh, Pt and Au. We studied adsorption energies and geometries on 13-atom clusters and compared them to the fcc(111) and fcc(211) crystal facets. In all cases, adsorbates were found to bind significantly more strongly to the 13-atom clusters than to the extended surfaces. The binding strength of both adsorbates were found to correlate very strongly with the average coordination number of the metal atoms to which the adsorbate binds, indicating that the finite-size effects in bonding are not specific to gold.read more
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Monodisperse Au nanoparticles for selective electrocatalytic reduction of CO2 to CO.
Wenlei Zhu,Ronald Michalsky,Önder Metin,Haifeng Lv,Shaojun Guo,Christopher J. Wright,Xiaolian Sun,Andrew A. Peterson,Shouheng Sun +8 more
TL;DR: The work demonstrates the great potentials of using monodisperse Au NPs to optimize the available reaction intermediate binding sites for efficient and selective electrocatalytic reduction of CO2 to CO.
Journal ArticleDOI
Active and Selective Conversion of CO2 to CO on Ultrathin Au Nanowires
Wenlei Zhu,Yin-Jia Zhang,Hongyi Zhang,Haifeng Lv,Qing Li,Ronald Michalsky,Andrew A. Peterson,Shouheng Sun +7 more
TL;DR: This communication shows that ultrathin Au nanowires (NWs) with dominant edge sites on their surface are active and selective for electrochemical reduction of CO2 to CO and are the most efficient nanocatalyst ever reported.
Journal ArticleDOI
Surface engineering of hierarchical platinum-cobalt nanowires for efficient electrocatalysis
Lingzheng Bu,Shaojun Guo,Xu Zhang,Xuan Shen,Dong Su,Gang Lu,Xing Zhu,Jianlin Yao,Jun Guo,Xiaoqing Huang +9 more
TL;DR: A facile strategy for synthesizing hierarchical platinum-cobalt nanowires with high-index, platinum-rich facets and ordered intermetallic structure that enable unprecedented performance for the oxygen reduction and alcohol oxidation reactions.
Journal ArticleDOI
Introducing structural sensitivity into adsorption–energy scaling relations by means of coordination numbers
TL;DR: This work generalizes scaling relations by examining twelve different low-index, stepped and kinked surfaces of nine transition metals to quantify the effect of the adsorption-site geometry on these relations, and ensures a full prediction of their parameters, and helps in identifying intrinsic thermodynamic restrictions to the performance of catalysts.
Journal ArticleDOI
Fast Prediction of Adsorption Properties for Platinum Nanocatalysts with Generalized Coordination Numbers
Federico Calle-Vallejo,José I. Martínez,Juan María García-Lastra,Philippe Sautet,David Loffreda +4 more
TL;DR: The trends in the adsorption energies of small oxygen- and hydrogen-containing adsorbates on Pt nanoparticles of various sizes and on extended surfaces were analyzed through DFT calculations by making use of the generalized coordination numbers of the surface sites, and it was shown that an approximate equivalence exists between generalized coordinationNumbers and d-band centers.
References
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Journal ArticleDOI
Improved adsorption energetics within density-functional theory using revised Perdew-Burke-Ernzerhof functionals
TL;DR: In this paper, a simple formulation of a generalized gradient approximation for the exchange and correlation energy of electrons has been proposed by Perdew, Burke, and Ernzerhof (PBE), which improves the chemisorption energy of atoms and molecules on transition-metal surfaces.
Journal ArticleDOI
Onset of Catalytic Activity of Gold Clusters on Titania with the Appearance of Nonmetallic Properties
Mika Valden,X. Lai,D. W. Goodman +2 more
TL;DR: Results suggest that supported clusters, in general, may have unusual catalytic properties as one dimension of the cluster becomes smaller than three atomic spacings.
Journal ArticleDOI
Gold catalysts prepared by coprecipitation for low-temperature oxidation of hydrogen and of carbon monoxide
TL;DR: In this paper, gold catalysts were prepared by coprecipitation from an aqueous solution of HAuCl4 and the nitrates of various transition metals, including Auα-Fe2O3, AuCo3O4, and AuNiO.
Journal ArticleDOI
Active Nonmetallic Au and Pt Species on Ceria-Based Water-Gas Shift Catalysts
TL;DR: It is reported here that for the class of nanostructured gold– or platinum–cerium oxide catalysts, which are active for the water-gas shift reaction, metal nanoparticles do not participate in the reaction.
Journal ArticleDOI
Electronic structure calculations with GPAW: a real-space implementation of the projector augmented-wave method
J. Enkovaara,Carsten Rostgaard,Jens Jørgen Mortensen,Jingzhe Chen,Marcin Dulak,Lara Ferrighi,Jeppe Gavnholt,Christian Glinsvad,V. Haikola,Heine Anton Hansen,Henrik H. Kristoffersen,Mikael Kuisma,Ask Hjorth Larsen,Lauri Lehtovaara,Mathias P. Ljungberg,Olga Lopez-Acevedo,Poul Georg Moses,Jussi Ojanen,Thomas Olsen,Vivien Gabriele Petzold,Nichols A. Romero,Jess Stausholm-Møller,Mikkel Strange,Georgios A. Tritsaris,Marco Vanin,Michael Walter,Bjørk Hammer,Hannu Häkkinen,Georg K. H. Madsen,Risto M. Nieminen,Jens K. Nørskov,Martti J. Puska,Tapio T. Rantala,Jakob Schiøtz,Kristian Sommer Thygesen,Karsten Wedel Jacobsen +35 more
TL;DR: This article presents the projector augmented-wave (PAW) method as implemented in the GPAW program package using a uniform real-space grid representation of the electronic wavefunctions and implements the two common formulations of TDDFT, namely the linear-response and the time propagation schemes.
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