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。Adsorption and catalytic activation of N2 molecule on iron dimer supported by different two-dimensional carbon-based substrates: A computational study
Fan He et al.
APPLIED SURFACE SCIENCE (2020)
A first-principles investigation of double transition metal atoms embedded C2N monolayer as a promising SF6 gas adsorbent and scavenger
Wangming Peng et al.
MATERIALS CHEMISTRY AND PHYSICS (2020)
Theoretical investigation on catalytic mechanisms of oxygen reduction and carbon monoxide oxidation on the MnNxsystem
Mingming Luo et al.
NEW JOURNAL OF CHEMISTRY (2020)
Density functional study on the CO oxidation reaction mechanism on MnN2-doped graphene
Mingming Luo et al.
RSC ADVANCES (2020)
Catalytic oxidation mechanisms of carbon monoxide over single- and double-vacancy Mn-embedded graphene
Mingming Luo et al.
NEW JOURNAL OF CHEMISTRY (2020)
A DFT study of CO adsorption on the pristine, defective, In-doped and Sb-doped graphene and the effect of applied electric field
Shulin Yang et al.
APPLIED SURFACE SCIENCE (2019)
Transition Metal Atoms Embedded in Graphene: How Nitrogen Doping Increases CO Oxidation Activity
Thomas Kropp et al.
ACS CATALYSIS (2019)
Synergy of a Metallic NiCo Dimer Anchored on a C2N-Graphene Matrix Promotes the Electrochemical CO2 Reduction Reaction
Qingliang Huang et al.
ACS SUSTAINABLE CHEMISTRY & ENGINEERING (2019)
Control of metal-support interactions in heterogeneous catalysts to enhance activity and selectivity
Tom W. van Deelen et al.
NATURE CATALYSIS (2019)
Activity Origin and Design Principles for Oxygen Reduction on Dual-Metal-Site Catalysts: A Combined Density Functional Theory and Machine Learning Study
Xiaorong Zhu et al.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2019)
A computational study on Pt and Ru dimers supported on graphene for the hydrogen evolution reaction: new insight into the alkaline mechanism
Xin Liu et al.
JOURNAL OF MATERIALS CHEMISTRY A (2019)
Insight into the role of Ni-Fe dual sites in the oxygen evolution reaction based on atomically metal-doped polymeric carbon nitride
Chuchu Wu et al.
JOURNAL OF MATERIALS CHEMISTRY A (2019)
Systematic exploration of N,C coordination effects on the ORR performance of Mn-Nx doped graphene catalysts based on DFT calculations
Guangqi Zhu et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2019)
A novel phosphotungstic acid-supported single metal atom catalyst with high activity and selectivity for the synthesis of NH3 from electrochemical N2 reduction: a DFT prediction
Liye Gao et al.
JOURNAL OF MATERIALS CHEMISTRY A (2019)
Probing reaction pathways for oxidation of CO by O2 molecule over P-doped divacancy graphene: A DFT study
Mehdi D. Esrafili et al.
APPLIED SURFACE SCIENCE (2018)
A systematic theoretical study on FeOx-supported single-atom catalysts: M-1/FeOx for CO oxidation
Jinxia Liang et al.
NANO RESEARCH (2018)
First Principles Study on the CO Oxidation on Mn-Embedded Divacancy Graphene
Quanguo Jiang et al.
FRONTIERS IN CHEMISTRY (2018)
CO Oxidation Catalyzed by a Single Ti Atom Supported on Divacancy Defective Graphene: A Dispersion-Corrected DFT Study
Mehdi D. Esrafili et al.
CHEMISTRYSELECT (2018)
Cu dimer anchored on C2N monolayer: low-cost and efficient Bi-atom catalyst for CO oxidation
Fengyu Li et al.
NANOSCALE (2018)
Tungsten-Embedded Graphene: Theoretical Study on a Potential High-Activity Catalyst toward CO Oxidation
Guoliang Dai et al.
MATERIALS (2018)
Metal-Metal Bonds in Catalysis
Ian G. Powers et al.
ACS CATALYSIS (2017)
CO oxidation on Mn-N4 porphyrin-like carbon nanotube: A DFT-D study
Zhansheng Lu et al.
APPLIED SURFACE SCIENCE (2017)
CO oxidation on single Pd atom embedded defect-graphene via a new termolecular Eley-Rideal mechanism
Guoliang Xu et al.
CARBON (2017)
DFT investigation of Ni-doped graphene: catalytic ability to CO oxidation
Xian-Yan Xu et al.
NEW JOURNAL OF CHEMISTRY (2016)
From the Sabatier principle to a predictive theory of transition-metal heterogeneous catalysis
Andrew J. Medford et al.
JOURNAL OF CATALYSIS (2015)
The importance of being together
Ifan E. L. Stephens et al.
SCIENCE (2015)
Improving the adsorption behavior and reaction activity of Co-anchored graphene surface toward CO and O2 molecules
Yanan Tang et al.
SENSORS AND ACTUATORS B-CHEMICAL (2015)
Nano-Au/CeO2 catalysts for CO oxidation: Influence of dopants (Fe, La and Zr) on the physicochemical properties and catalytic activity
Putla Sudarsanam et al.
APPLIED CATALYSIS B-ENVIRONMENTAL (2014)
Dispersion-Corrected Density Functional Theory Calculations of meso-Tetraphenylporphine-C60 Complex by Using DMol3 Module
Vladimir A. Basiuk et al.
JOURNAL OF COMPUTATIONAL AND THEORETICAL NANOSCIENCE (2014)
The superior catalytic CO oxidation capacity of a Cr-phthalocyanine porous sheet
Yawei Li et al.
SCIENTIFIC REPORTS (2014)
A Theoretical Study of Single-Atom Catalysis of CO Oxidation Using Au Embedded 2D h-BN Monolayer: A CO-Promoted O2 Activation
Keke Mao et al.
SCIENTIFIC REPORTS (2014)
PdxCu100-x networks: an active and durable electrocatalyst for ethanol oxidation in alkaline medium
Xiao Zhao et al.
JOURNAL OF MATERIALS CHEMISTRY A (2014)
Effects of particle size, composition, and support on catalytic activity of AuAg nanoparticles prepared in reverse block copolymer micelles as nanoreactors
W. G. Menezes et al.
JOURNAL OF CATALYSIS (2013)
Fe-Anchored Graphene Oxide: A Low-Cost and Easily Accessible Catalyst for Low-Temperature CO Oxidation
Fengyu Li et al.
JOURNAL OF PHYSICAL CHEMISTRY C (2012)
A theoretical simulation on the catalytic oxidation of CO on Pt/graphene
Yanan Tang et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2012)
Development of Novel Supported Gold Catalysts: A Materials Perspective
Zhen Ma et al.
NANO RESEARCH (2011)
Single-atom catalysis of CO oxidation using Pt1/FeOx
Botao Qiao et al.
NATURE CHEMISTRY (2011)
Effects of Stone-Wales defect upon adsorption of formaldehyde on graphene sheet with or without Al dopant: A first principle study
Xian Qin et al.
SURFACE SCIENCE (2011)
CO Catalytic Oxidation on Iron-Embedded Graphene: Computational Quest for Low-Cost Nanocatalysts
Yafei Li et al.
JOURNAL OF PHYSICAL CHEMISTRY C (2010)
Synthesis and catalytic properties of metal nanoparticles: Size, shape, support, composition, and oxidation state effects
Beatriz Roldan Cuenya
THIN SOLID FILMS (2010)
Metal-Embedded Graphene: A Possible Catalyst with High Activity
Yun-Hao Lu et al.
JOURNAL OF PHYSICAL CHEMISTRY C (2009)
Stone-Wales defects in graphene and other planar sp2-bonded materials
Jie Ma et al.
PHYSICAL REVIEW B (2009)
Size matters: why nanomaterials are different
Emil Roduner
CHEMICAL SOCIETY REVIEWS (2006)
Metal to insulator transitions in clusters
B von Issendorff et al.
ANNUAL REVIEW OF PHYSICAL CHEMISTRY (2005)
On the origin of the catalytic activity of gold nanoparticles for low-temperature CO oxidation
N Lopez et al.
JOURNAL OF CATALYSIS (2004)
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)
Hardness conserving semilocal pseudopotentials
B Delley
PHYSICAL REVIEW B (2002)
A first-principles study of methanol decomposition on Pt(111)
J Greeley et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2002)
A climbing image nudged elastic band method for finding saddle points and minimum energy paths
G Henkelman et al.
JOURNAL OF CHEMICAL PHYSICS (2000)
From molecules to solids with the DMol3 approach
B Delley
JOURNAL OF CHEMICAL PHYSICS (2000)