相关参考文献
注意:仅列出部分参考文献,下载原文获取全部文献信息。Fluxionality of Au Clusters at Ceria Surfaces during CO Oxidation: Relationships among Reactivity, Size, Cohesion, and Surface Defects from DFT Simulations
Prasenjit Ghosh et al.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2013)
The Role of Reducible Oxide-Metal Cluster Charge Transfer in Catalytic Processes: New Insights on the Catalytic Mechanism of CO Oxidation on Au/TiO2 from ab Initio Molecular Dynamics
Yang-Gang Wang et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2013)
First principles study on the hydrophilic and conductive graphene doped with Al atoms
Q. G. Jiang et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2013)
Theoretical investigation on CO oxidation catalyzed by a copper nanocluster
Dianyong Tang et al.
RSC ADVANCES (2013)
A theoretical simulation on the catalytic oxidation of CO on Pt/graphene
Yanan Tang et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2012)
Si-embedded graphene: an efficient and metal-free catalyst for CO oxidation by N2O or O2
Jing-xiang Zhao et al.
THEORETICAL CHEMISTRY ACCOUNTS (2012)
CO Catalytic Oxidation on Copper-Embedded Graphene
E. H. Song et al.
JOURNAL OF PHYSICAL CHEMISTRY C (2011)
Band gap opening of monolayer and bilayer graphene doped with aluminium, silicon, phosphorus, and sulfur
Pablo A. Denis
CHEMICAL PHYSICS LETTERS (2010)
CO Catalytic Oxidation on Iron-Embedded Graphene: Computational Quest for Low-Cost Nanocatalysts
Yafei Li et al.
JOURNAL OF PHYSICAL CHEMISTRY C (2010)
Inverse CeO2/CuO Catalyst As an Alternative to Classical Direct Configurations for Preferential Oxidation of CO in Hydrogen-Rich Stream
A. Hornes et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2010)
High-capacity hydrogen storage in Al-adsorbed graphene
Z. M. Ao et al.
PHYSICAL REVIEW B (2010)
Adsorption of molecular oxygen on doped graphene: Atomic, electronic, and magnetic properties
Jiayu Dai et al.
PHYSICAL REVIEW B (2010)
Gas adsorption on graphene doped with B, N, Al, and S: A theoretical study
Jiayu Dai et al.
APPLIED PHYSICS LETTERS (2009)
Metal-Embedded Graphene: A Possible Catalyst with High Activity
Yun-Hao Lu et al.
JOURNAL OF PHYSICAL CHEMISTRY C (2009)
Low-temperature oxidation of CO catalysed by Co3O4 nanorods
Xiaowei Xie et al.
NATURE (2009)
Influence of the exchange-correlation potential on the description of the molecular mechanism of oxygen dissociation by Au nanoparticles
Alberto Roldan et al.
THEORETICAL CHEMISTRY ACCOUNTS (2009)
Enhancement of CO detection in Al doped graphene
Z. M. Ao et al.
CHEMICAL PHYSICS LETTERS (2008)
CO oxidation catalyzed by single-walled helical gold nanotube
Wei An et al.
NANO LETTERS (2008)
Superior thermal conductivity of single-layer graphene
Alexander A. Balandin et al.
NANO LETTERS (2008)
Adsorption of H2O, NH3, CO, NO2, and NO on graphene:: A first-principles study
O. Leenaerts et al.
PHYSICAL REVIEW B (2008)
Identification of active gold nanoclusters on iron oxide supports for CO oxidation
Andrew A. Herzing et al.
SCIENCE (2008)
CO oxidation on Rh(100): Multisite atomistic lattice-gas modeling
Da-Jiang Liu
JOURNAL OF PHYSICAL CHEMISTRY C (2007)
Semiempirical GGA-type density functional constructed with a long-range dispersion correction
Stefan Grimme
JOURNAL OF COMPUTATIONAL CHEMISTRY (2006)
Theoretical evidence of PtSn alloy efficiency for CO oxidation
Celine Dupont et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2006)
Oxidation of carbon monoxide on Rh(111): A density functional theory study
A. H. Zhang et al.
JOURNAL OF CHEMICAL PHYSICS (2006)
Oxidation of magnesia-supported Pd-clusters leads to the ultimate limit of epitaxy with a catalytic function
B Huber et al.
NATURE MATERIALS (2006)
Two-dimensional gas of massless Dirac fermions in graphene
KS Novoselov et al.
NATURE (2005)
The activity of the tetrahedral Au20 cluster:: charging and impurity effects
LM Molina et al.
JOURNAL OF CATALYSIS (2005)
A systematic study of CO oxidation on metals and metal oxides: Density functional theory calculations
XQ Gong et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2004)
Electric field effect in atomically thin carbon films
KS Novoselov et al.
SCIENCE (2004)
Catalytic role of metal oxides in gold-based catalysts:: A first principles study of CO oxidation on TiO2 supported Au -: art. no. 266102
ZP Liu et al.
PHYSICAL REVIEW LETTERS (2003)
Catalytic role of gold in gold-based catalysts: A density functional theory study on the CO oxidation on gold
ZP Liu et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2002)
CO oxidation on Pd(100) and Pd(111): A comparative study of reaction pathways and reactivity at low and medium coverages
CJ Zhang et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2001)
Improved tangent estimate in the nudged elastic band method for finding minimum energy paths and saddle points
G Henkelman et al.
JOURNAL OF CHEMICAL PHYSICS (2000)
From molecules to solids with the DMol3 approach
B Delley
JOURNAL OF CHEMICAL PHYSICS (2000)
Oxygen molecule dissociation on the Al(111) surface
K Honkala et al.
PHYSICAL REVIEW LETTERS (2000)