Single-atom alloy catalysts designed by first-principles calculations and artificial intelligence

Accelerated discovery of CO2 electrocatalysts using active machine learning

(2020) Miao Zhong et al.   NATURE

Extendable Machine Learning Model for the Stability of Single Atom Alloys

(2020) Karun K. Rao et al.   TOPICS IN CATALYSIS

Beyond Scaling Relations for the Description of Catalytic Materials

(2019) Mie Andersen et al.   ACS Catalysis

Ruthenium‐Based Single‐Atom Alloy with High Electrocatalytic Activity for Hydrogen Evolution

(2019) Cui‐Hong Chen et al.   Advanced Energy Materials

Structure-Sensitive Scaling Relations: Adsorption Energies from Surface Site Stability

(2018) Luke T. Roling et al.   ChemCatChem

Enhanced Stability of Pt-Cu Single-Atom Alloy Catalysts: In Situ Characterization of the Pt/Cu(111) Surface in an Ambient Pressure of CO

(2018) Juan Pablo Simonovis et al.   Journal of Physical Chemistry C

Pt/Cu single-atom alloys as coke-resistant catalysts for efficient C–H activation

(2018) Matthew D. Marcinkowski et al.   Nature Chemistry

Investigating the Reactivity of Single Atom Alloys Using Density Functional Theory

(2018) Hari Thirumalai et al.   TOPICS IN CATALYSIS

Structural absorption by barbule microstructures of super black bird of paradise feathers

(2018) Dakota E. McCoy et al.   Nature Communications

Elucidating the Stability and Reactivity of Surface Intermediates on Single-Atom Alloy Catalysts

(2018) Matthew T. Darby et al.   ACS Catalysis

Golden single-atomic-site platinum electrocatalysts

(2018) Paul N. Duchesne et al.   NATURE MATERIALS

SISSO: A compressed-sensing method for identifying the best low-dimensional descriptor in an immensity of offered candidates

(2018) Runhai Ouyang et al.   PHYSICAL REVIEW MATERIALS

Uncovering structure-property relationships of materials by subgroup discovery

(2017) Bryan R Goldsmith et al.   NEW JOURNAL OF PHYSICS

Atomically Dispersed Pt on the Surface of Ni Particles: Synthesis and Catalytic Function in Hydrogen Generation from Aqueous Ammonia–Borane

(2017) Zhao Li et al.   ACS Catalysis

Performance of Cu-Alloyed Pd Single-Atom Catalyst for Semihydrogenation of Acetylene under Simulated Front-End Conditions

(2017) Guang Xian Pei et al.   ACS Catalysis

High-throughput screening of bimetallic catalysts enabled by machine learning

(2017) Zheng Li et al.   Journal of Materials Chemistry A

Ab Initio Thermodynamics and First-Principles Microkinetics for Surface Catalysis

(2016) Karsten Reuter   CATALYSIS LETTERS

Energies of Formation Reactions Measured for Adsorbates on Late Transition Metal Surfaces

(2016) Trent L. Silbaugh et al.   Journal of Physical Chemistry C

Tackling CO Poisoning with Single-Atom Alloy Catalysts

(2016) Jilei Liu et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Theoretical Heterogeneous Catalysis: Scaling Relationships and Computational Catalyst Design

(2016) Jeffrey Greeley   Annual Review of Chemical and Biomolecular Engineering

Selective Formic Acid Dehydrogenation on Pt-Cu Single-Atom Alloys

(2016) Matthew D. Marcinkowski et al.   ACS Catalysis

Introducing structural sensitivity into adsorption–energy scaling relations by means of coordination numbers

(2015) Federico Calle-Vallejo et al.   Nature Chemistry

Performance evaluation of classification algorithms by k-fold and leave-one-out cross validation

(2015) Tzu-Tsung Wong   PATTERN RECOGNITION

Selective hydrogenation of 1,3-butadiene on platinum–copper alloys at the single-atom limit

(2015) Felicia R. Lucci et al.   Nature Communications

Ag Alloyed Pd Single-Atom Catalysts for Efficient Selective Hydrogenation of Acetylene to Ethylene in Excess Ethylene

(2015) Guang Xian Pei et al.   ACS Catalysis

Generalized Brønsted–Evans–Polanyi relationships and descriptors for O–H bond cleavage of organic molecules on transition metal surfaces

(2014) José L.C. Fajín et al.   JOURNAL OF CATALYSIS

Effects ofd-band shape on the surface reactivity of transition-metal alloys

(2014) Hongliang Xin et al.   PHYSICAL REVIEW B

Scaling relations between adsorption energies for computational screening and design of catalysts

(2014) Matthew M. Montemore et al.   Catalysis Science & Technology

Brønsted–Evans–Polanyi Relationship for Transition Metal Carbide and Transition Metal Oxide Surfaces

(2013) Francesc Viñes et al.   Journal of Physical Chemistry C

The high-throughput highway to computational materials design

(2013) Stefano Curtarolo et al.   NATURE MATERIALS

Single atom alloy surface analogs in Pd0.18Cu15 nanoparticles for selective hydrogenation reactions

(2013) Matthew B. Boucher et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Isolated Metal Atom Geometries as a Strategy for Selective Heterogeneous Hydrogenations

(2012) Georgios Kyriakou et al.   SCIENCE

Single-atom catalysis of CO oxidation using Pt1/FeO x

(2011) Botao Qiao et al.   Nature Chemistry

Reactivity Theory of Transition-Metal Surfaces: A Brønsted−Evans−Polanyi Linear Activation Energy−Free-Energy Analysis

(2009) Rutger A. van Santen et al.   CHEMICAL REVIEWS

Ab initio molecular simulations with numeric atom-centered orbitals

(2009) Volker Blum et al.   COMPUTER PHYSICS COMMUNICATIONS

Sensitivity Analysis of k-Fold Cross Validation in Prediction Error Estimation

(2009) J.D. Rodriguez et al.   IEEE TRANSACTIONS ON PATTERN ANALYSIS AND MACHINE INTELLIGENCE

Atomic-Scale Imaging and Electronic Structure Determination of Catalytic Sites on Pd/Cu Near Surface Alloys

(2009) Heather L. Tierney et al.   Journal of Physical Chemistry C

Towards the computational design of solid catalysts

(2009) J. K. Nørskov et al.   Nature Chemistry

Identification of Non-Precious Metal Alloy Catalysts for Selective Hydrogenation of Acetylene

(2008) F. Studt et al.   SCIENCE