Generalized Gradient Approximation Made Simple
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October 1996 |
Multiple roles of graphene in heterogeneous catalysis
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January 2015 |
Identification of catalytic sites for oxygen reduction in iron- and nitrogen-doped graphene materials
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August 2015 |
Atomic cobalt on nitrogen-doped graphene for hydrogen generation
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October 2015 |
Controlled Gas Exfoliation of Boron Nitride into Few-Layered Nanosheets
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July 2016 |
Projector augmented-wave method
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December 1994 |
Near‐edge x‐ray absorption fine structure study of bonding modifications in BN thin films by ion implantation
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May 1996 |
First-principles design of a single-atom–alloy propane dehydrogenation catalyst
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June 2021 |
LOBSTER: A tool to extract chemical bonding from plane-wave based DFT: Tool to Extract Chemical Bonding
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February 2016 |
First-Principles Investigations of Metal (Cu, Ag, Au, Pt, Rh, Pd, Fe, Co, and Ir) Doped Hexagonal Boron Nitride Nanosheets: Stability and Catalysis of CO Oxidation
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August 2013 |
A computational investigation of CO oxidation on ruthenium-embedded hexagonal boron nitride nanosheet
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May 2013 |
Graphene-Based Nanomaterials for Catalysis
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March 2017 |
Selective oxidative dehydrogenation of propane to propene using boron nitride catalysts
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December 2016 |
Propane dehydrogenation: catalyst development, new chemistry, and emerging technologies
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January 2021 |
A grid-based Bader analysis algorithm without lattice bias
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January 2009 |
Controlled Gas Exfoliation of Boron Nitride into Few-Layered Nanosheets
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July 2016 |
Theoretical study on the origin of activity for the oxygen reduction reaction of metal-doped two-dimensional boron nitride materials
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January 2018 |
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
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October 1996 |
Boosting selectivity and stability on Pt/BN catalysts for propane dehydrogenation via calcination & reduction-mediated strong metal-support interaction
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April 2022 |
CO oxidation catalyzed by the single Co atom embedded hexagonal boron nitride nanosheet: a DFT-D study
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January 2016 |
DFT study of propane dehydrogenation on Pt catalyst: effects of step sites
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January 2011 |
Single atom gold catalysts for low-temperature CO oxidation
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October 2016 |
Taming interfacial electronic properties of platinum nanoparticles on vacancy-abundant boron nitride nanosheets for enhanced catalysis
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June 2017 |
Nitrogen Fixation by Ru Single-Atom Electrocatalytic Reduction
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January 2019 |
Single-atom ruthenium based catalyst for enhanced hydrogen evolution
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July 2019 |
Crystal orbital Hamilton populations (COHP): energy-resolved visualization of chemical bonding in solids based on density-functional calculations
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August 1993 |
First-Principles Investigations of Single Metal Atoms (Sc, Ti, V, Cr, Mn, and Ni) Embedded in Hexagonal Boron Nitride Nanosheets for the Catalysis of CO Oxidation
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July 2019 |
Single Mo Atom Supported on Defective Boron Nitride Monolayer as an Efficient Electrocatalyst for Nitrogen Fixation: A Computational Study
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August 2017 |
Single-atom catalysis of CO oxidation using Pt1/FeOx
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July 2011 |
Probing the Transformation of Boron Nitride Catalysts under Oxidative Dehydrogenation Conditions
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November 2018 |
A climbing image nudged elastic band method for finding saddle points and minimum energy paths
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December 2000 |
A boron nitride nanosheet-supported Pt/Cu cluster as a high-efficiency catalyst for propane dehydrogenation
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January 2020 |
Behavior of Pt Atoms on Oxide Supports During Reduction Treatments at Elevated Temperatures, Characterized by Aberration Corrected Stem Imaging
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December 2011 |
Catalytic Dehydrogenation of Light Alkanes on Metals and Metal Oxides
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August 2014 |
Boron Nitride Nanosheet on Gold as an Electrocatalyst for Oxygen Reduction Reaction: Theoretical Suggestion and Experimental Proof
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April 2014 |
Fabrication of a Freestanding Boron Nitride Single Layer and Its Defect Assignments
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May 2009 |
A Theoretical Study of Single-Atom Catalysis of CO Oxidation Using Au Embedded 2D h-BN Monolayer: A CO-Promoted O2 Activation
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June 2014 |
CO catalytic oxidation on iron-embedded hexagonal boron nitride sheet
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October 2011 |
Coke Deposition on Pt-Based Catalysts in Propane Direct Dehydrogenation: Kinetics, Suppression, and Elimination
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July 2021 |
CO Oxidation on Supported Single Pt Atoms: Experimental and ab Initio Density Functional Studies of CO Interaction with Pt Atom on θ-Al 2 O 3 (010) Surface
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August 2013 |
Metal-support interaction enhanced electrochemical reduction of CO2 to formate between graphene and Bi nanoparticles
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April 2020 |
Atomic‐Scale Insights into the Low‐Temperature Oxidation of Methanol over a Single‐Atom Pt 1 ‐Co 3 O 4 Catalyst
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April 2019 |
Ultrastable single-atom gold catalysts with strong covalent metal-support interaction (CMSI)
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July 2015 |
Tunable Catalytic Performance of Single Pt Atom on Doped Graphene in Direct Dehydrogenation of Propane by Rational Doping: A Density Functional Theory Study
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January 2018 |
Propane Dehydrogenation Catalyzed by Isolated Pt Atoms in ≡SiOZn–OH Nests in Dealuminated Zeolite Beta
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December 2021 |