Journal ArticleDOI
Special points for brillouin-zone integrations
Hendrik J. Monkhorst,J.D. Pack +1 more
TLDR
In this article, a method for generating sets of special points in the Brillouin zone which provides an efficient means of integrating periodic functions of the wave vector is given, where the integration can be over the entire zone or over specified portions thereof.Abstract:
A method is given for generating sets of special points in the Brillouin zone which provides an efficient means of integrating periodic functions of the wave vector. The integration can be over the entire Brillouin zone or over specified portions thereof. This method also has applications in spectral and density-of-state calculations. The relationships to the Chadi-Cohen and Gilat-Raubenheimer methods are indicated.read more
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Journal ArticleDOI
Chemisorption of CO and mechanism of CO oxidation on supported platinum nanoclusters.
Ayman D. Allian,Kazuhiro Takanabe,Kyle L. Fujdala,Xianghong Hao,Timothy J. Truex,Juan Cai,Corneliu Buda,Matthew Neurock,Enrique Iglesia,Enrique Iglesia +9 more
TL;DR: The data and their theoretical and mechanistic interpretations indicate that the remarkable structure insensitivity observed for CO oxidation reactions reflects average CO binding properties that are essentially independent of cluster size.
Journal ArticleDOI
Location and coordination of promoter atoms in Co- and Ni-promoted MoS2-based hydrotreating catalysts
Jeppe V. Lauritsen,Jakob Kibsgaard,Georg H. Olesen,Poul Georg Moses,Berit Hinnemann,Stig Helveg,Jens K. Nørskov,Bjerne S. Clausen,Henrik Topsøe,Erik Lægsgaard,Flemming Besenbacher +10 more
TL;DR: In this paper, the authors used scanning tunneling microscopy (STM) and density functional theory (DFT) to investigate the atomic-scale structure of the active Co- or Ni-promoted MoS2 nanoclusters in hydrotreating catalysts.
Journal ArticleDOI
Theory-driven design of high-valence metal sites for water oxidation confirmed using in situ soft X-ray absorption
Xueli Zheng,Xueli Zheng,Bo Zhang,Bo Zhang,Phil De Luna,Yufeng Liang,Riccardo Comin,Oleksandr Voznyy,Lili Han,Lili Han,Lili Han,F. Pelayo García de Arquer,Min Liu,Cao-Thang Dinh,Tom Regier,James J. Dynes,Sisi He,Huolin L. Xin,Huisheng Peng,David Prendergast,Xi-Wen Du,Edward H. Sargent +21 more
TL;DR: Here, using density functional theory, it is found that the formation energy of desired Ni4+ sites is systematically modulated by incorporating judicious combinations of Co, Fe and non-metal P.
Journal ArticleDOI
Chemical functionalization of graphene
TL;DR: In this article, experimental and theoretical results on chemical functionalization of graphene are reviewed using hydrogenated graphene as a model system, general principles of the chemical functionalisation are formulated and discussed, and it is shown that 100% coverage of graphene by complex functional groups (in contrast with hydrogen and fluorine) is unreachable.
Journal ArticleDOI
Borophene: A promising anode material offering high specific capacity and high rate capability for lithium-ion batteries
TL;DR: In this article, the potential of borophene as an anode material for lithium-ion batteries was investigated, and it was found that borope has an adsorption energy to lithium atom of −1.12 eV, which is large enough to ensure a good lithium-borophene stability during the lithiation process.
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