Journal ArticleDOI
Density-functional calculations of icosahedral M13 (M = Pt and Au) clusters on graphene sheets and flakes
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TLDR
In this paper, density functional calculations were done to examine the interface between graphene and a Pt13 or Au13 cluster, and the CO and H chemisorption energies on the metal clusters on graphene were calculated to clarify supportdependent reactivity.About:
This article is published in Chemical Physics Letters.The article was published on 2006-03-21. It has received 152 citations till now. The article focuses on the topics: Graphene nanoribbons & Bilayer graphene.read more
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Graphene-based composites
TL;DR: A critical review of the synthesis methods for graphene and its derivatives as well as their properties and the advantages of graphene-based composites in applications such as the Li-ion batteries, supercapacitors, fuel cells, photovoltaic devices, photocatalysis, and Raman enhancement are described.
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Graphene-Based Materials: Synthesis, Characterization, Properties, and Applications
Xiao Huang,Zongyou Yin,Shixin Wu,Xiaoying Qi,Qiyuan He,Qichun Zhang,Qingyu Yan,Freddy Yin Chiang Boey,Hua Zhang +8 more
TL;DR: The synthesis, characterization, properties, and applications of graphene-based materials are discussed and the promising properties together with the ease of processibility and functionalization make graphene- based materials ideal candidates for incorporation into a variety of functional materials.
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Enhanced Electrocatalytic Activity of Pt Subnanoclusters on Graphene Nanosheet Surface
TL;DR: It is found that Pt particles below 0.5 nm in size are formed on GNS, which would acquire the specific electronic structures of Pt, modifying its catalytic activities.
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Properties of graphene: a theoretical perspective
TL;DR: In this article, the authors provide an in-depth description of the physics of monolayer and bilayer graphene fermions, where the quasiparticles are massive chiral Dirac Fermions.
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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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Soft self-consistent pseudopotentials in a generalized eigenvalue formalism.
TL;DR: Novel features are that the pseudopotential itself becomes charge-state dependent, the usual norm-conservation constraint does not apply, and a generalized eigenproblem is introduced.
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Nonlinear ionic pseudopotentials in spin-density-functional calculations
TL;DR: In this paper, a new method for generating and using pseudopotentials is developed to treat explicitly the nonlinear exchange and correlation interaction between the core and the valence charge densities.
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Work function, electronegativity, and electrochemical behaviour of metals: III. Electrolytic hydrogen evolution in acid solutions
TL;DR: In this paper, the dependence of the exchange current for the electrolytic evolution of hydrogen on metals (i 0,H ) on the work function is analyzed on the basic of a new list of polycrystalline surfaces.
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Catalytic CO oxidation by a gold nanoparticle: A density functional study
Núria López,Jens K. Nørskov +1 more
TL;DR: Self-consistent density functional calculations are presented showing that even an isolated Au10 cluster should be able to catalyze the CO oxidation reaction even below room temperature, and suggest that the extraordinary reactivity can be traced back to special reaction geometries available at small particles in combination with an enhanced ability of low coordinated gold atoms to interact with molecules from the surroundings.