Journal ArticleDOI
Nitrogen coordinated silicon-doped graphene as a potential alternative metal-free catalyst for CO oxidation
TLDR
In this article, the stability and catalytic activity of a single-atom Si incorporated N4 centers in graphene (Si-GN4) were investigated using first-principles calculations.About:
This article is published in Carbon.The article was published on 2017-01-01. It has received 94 citations till now. The article focuses on the topics: Catalytic oxidation & Catalysis.read more
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Theoretical Understandings of Graphene-based Metal Single-Atom Catalysts: Stability and Catalytic Performance.
TL;DR: An overview of recent progress in investigations of graphene-based SACs is provided, selectively focusing on the stability of metal single-atoms anchored on different sites of graphene support and the catalytic performances of graphene theses for different chemical reactions, including thermocatalysis and electrocatalysis.
Journal ArticleDOI
A promising single atom catalyst for CO oxidation: Ag on boron vacancies of h-BN sheets
TL;DR: First principles molecular dynamics simulations confirm that CO oxidation via the TER mechanism over Ag1/BN is thermodynamically favorable in a broad range of temperatures, andalyses with the inclusion of temperature and entropy effects further indicate.
Journal ArticleDOI
Recent developments of metallic nanoparticle-graphene nanocatalysts
Changlong Wang,Didier Astruc +1 more
TL;DR: In this article, an overview of hybrid metal nanoparticle-graphene catalysts with specific attention to the most recent achievements since 2015 is presented, and the state-of-the-art of their synthesis and characterization is also summarized.
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Exploring different reaction mechanisms for oxidation of CO over a single Pd atom incorporated nitrogen-doped graphene: A DFT study
TL;DR: In this article, the formation energy of a single-vacancy decreases by incorporation of pyridinic nitrogen atoms in graphene and the Pd atom can be stably anchored over the vacancy site, as evidenced by the large energy barriers for diffusion of the pd atom to its neighboring sites.
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Graphene-Based Heterogeneous Catalysis: Role of Graphene
TL;DR: In this paper, the authors surveyed the vast literature related to various theoretical proposals and experimental realizations of graphene-based catalysts to first classify and then elucidate the different roles played by graphene in solid-state heterogeneous catalysis.
References
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Journal ArticleDOI
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.
Journal ArticleDOI
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.
Journal ArticleDOI
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.
Journal ArticleDOI
Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
Georg Kresse,Jürgen Furthmüller +1 more
TL;DR: A detailed description and comparison of algorithms for performing ab-initio quantum-mechanical calculations using pseudopotentials and a plane-wave basis set is presented in this article. But this is not a comparison of our algorithm with the one presented in this paper.
Journal ArticleDOI
The rise of graphene
TL;DR: Owing to its unusual electronic spectrum, graphene has led to the emergence of a new paradigm of 'relativistic' condensed-matter physics, where quantum relativistic phenomena can now be mimicked and tested in table-top experiments.
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Georg Kresse,Daniel P. Joubert +1 more