Single-Atom Alloy Catalysis
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June 2020 |
Isolated Metal Atom Geometries as a Strategy for Selective Heterogeneous Hydrogenations
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March 2012 |
Investigating the Reactivity of Single Atom Alloys Using Density Functional Theory
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January 2018 |
Free-atom-like d states in single-atom alloy catalysts
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August 2018 |
Lonely Atoms with Special Gifts: Breaking Linear Scaling Relationships in Heterogeneous Catalysis with Single-Atom Alloys
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September 2018 |
First-principles design of a single-atom–alloy propane dehydrogenation catalyst
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June 2021 |
A systematic theoretical study of hydrogen activation, spillover and desorption in single-atom alloys
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January 2021 |
Pt/Cu single-atom alloys as coke-resistant catalysts for efficient C–H activation
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January 2018 |
CO oxidation over Pd and Cu catalysts V. Al2O3-supported bimetallic Pd$z.sbnd;Cu particles
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September 1991 |
A possible indication of ligand effects in alloying
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January 1982 |
Alloy catalysts: the concepts
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December 2001 |
Ligand and ensemble effects in adsorption on alloy surfaces
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January 2001 |
Carbon Monoxide Poisoning Resistance and Structural Stability of Single Atom Alloys
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January 2018 |
Elucidating the Stability and Reactivity of Surface Intermediates on Single-Atom Alloy Catalysts
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April 2018 |
Selectivity for ethanol partial oxidation: the unique chemistry of single-atom alloy catalysts on Au, Ag, and Cu(111)
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January 2019 |
The effect of single pd atoms on the energetics of recombinative O2 desorption from Au(111)
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November 2018 |
Formulating the bonding contribution equation in heterogeneous catalysis: a quantitative description between the surface structure and adsorption energy
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January 2017 |
Achieving rational design of alloy catalysts using a descriptor based on a quantitative structure–energy equation
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January 2020 |
Beyond Scaling Relations for the Description of Catalytic Materials
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February 2019 |
From the Sabatier principle to a predictive theory of transition-metal heterogeneous catalysis
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August 2015 |
Catalyst Design by Interpolation in the Periodic Table: Bimetallic Ammonia Synthesis Catalysts
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August 2001 |
Alchemical Predictions for Computational Catalysis: Potential and Limitations
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September 2017 |
Combining STM, RAIRS and TPD to Decipher the Dispersion and Interactions Between Active Sites in RhCu Single‐Atom Alloys
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November 2019 |
Surface facet dependence of competing alloying mechanisms
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December 2020 |
Activation barrier for adsorbate surface diffusion, heat of chemisorption, and adsorbate registry: theoretical interrelations
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October 1984 |
Self-Consistent Model of Hydrogen Chemisorption
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February 1969 |
Electronic factors determining the reactivity of metal surfaces
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December 1995 |
Theoretical surface science and catalysis—calculations and concepts
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book
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January 2000 |
Electronic Structure Effects in Transition Metal Surface Chemistry
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November 2013 |
Toward computational screening in heterogeneous catalysis: Pareto-optimal methanation catalysts
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April 2006 |
Introducing structural sensitivity into adsorption–energy scaling relations by means of coordination numbers
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April 2015 |
Alloy catalysts designed from first principles
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October 2004 |
Modification of the surface electronic and chemical properties of Pt(111) by subsurface 3d transition metals
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June 2004 |
Structure-Sensitive Scaling Relations: Adsorption Energies from Surface Site Stability
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March 2018 |
Towards the directional transport of molecules on surfaces
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August 2017 |
Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
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July 1996 |
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
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October 1996 |
Chemical accuracy for the van der Waals density functional
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December 2009 |
Van der Waals density functionals applied to solids
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May 2011 |
A graph-theoretical kinetic Monte Carlo framework for on-lattice chemical kinetics
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June 2011 |
Comparison of Queueing Data-Structures for Kinetic Monte Carlo Simulations of Heterogeneous Catalysts
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September 2020 |
A Caching Scheme To Accelerate Kinetic Monte Carlo Simulations of Catalytic Reactions
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July 2020 |
Exploring the random phase approximation: Application to CO adsorbed on Cu(111)
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July 2009 |
Quantum Monte Carlo Studies of CO Adsorption on Transition Metal Surfaces
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June 2019 |
Benchmark Database of Transition Metal Surface and Adsorption Energies from Many-Body Perturbation Theory
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February 2018 |
CO adsorption energies on metals with correction for high coordination adsorption sites – A density functional study
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April 2007 |
A Simple Rule of Thumb for Diffusion on Transition-Metal Surfaces
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October 2006 |