One Decade of Computational Studies on Single-Atom Alloys: Is In Silico Design within Reach?

Single‐Atom Alloys for the Electrochemical Oxygen Reduction Reaction

(2021) Matthew T. Darby et al.   CHEMPHYSCHEM

Directing reaction pathways via in situ control of active site geometries in PdAu single-atom alloy catalysts

(2021) Mengyao Ouyang et al.   Nature Communications

Methane Oxidation to Methanol in Water

(2021) Simon J. Freakley et al.   ACCOUNTS OF CHEMICAL RESEARCH

High-Throughput Screening of a Single-Atom Alloy for Electroreduction of Dinitrogen to Ammonia

(2021) Guokui Zheng et al.   ACS Applied Materials & Interfaces

Mapping surface segregation of single-atom Pt dispersed in M surfaces (M = Cu, Ag, Au, Ni, Pd, Co, Rh and Ir) under hydrogen pressure at various temperatures

(2021) Qing Wang et al.   APPLIED SURFACE SCIENCE

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

(2021) Zhong-Kang Han et al.   Nature Communications

Orbital-scale understanding on high-selective hydrogenation of acetylene over Pt1-Cu(1 1 1) catalyst

(2021) Denglei Gao et al.   CHEMICAL ENGINEERING SCIENCE

Mechanistic insights into carbon–carbon coupling on NiAu and PdAu single-atom alloys

(2021) Paul Kress et al.   JOURNAL OF CHEMICAL PHYSICS

Selective Interactions between Free-Atom-like d-States in Single-Atom Alloy Catalysts and Near-Frontier Molecular Orbitals

(2021) Taylor D. Spivey et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

First-principles design of a single-atom–alloy propane dehydrogenation catalyst

(2021) Ryan T. Hannagan et al.   SCIENCE

Combined Spectroscopic and Computational Study of Nitrobenzene Activation on Non-Noble Metals-Based Mono- and Bimetallic Catalysts

(2021) Reisel Millán et al.   Nanomaterials

Light-driven methane dry reforming with single atomic site antenna-reactor plasmonic photocatalysts

(2020) Linan Zhou et al.   Nature Energy

Selectivity roadmap for electrochemical CO2 reduction on copper-based alloy catalysts

(2020) Xing Zhi et al.   Nano Energy

Single-Atom Alloy Catalysis

(2020) Ryan T. Hannagan et al.   CHEMICAL REVIEWS

Controlling Hydrocarbon (De)Hydrogenation Pathways with Bifunctional PtCu Single-Atom Alloys

(2020) Romain Réocreux et al.   Journal of Physical Chemistry Letters

Single atom alloy: An emerging atomic site material for catalytic applications

(2020) Junjie Mao et al.   Nano Today

Surface facet dependence of competing alloying mechanisms

(2020) Yicheng Wang et al.   JOURNAL OF CHEMICAL PHYSICS

Carbon Monoxide Mediated Hydrogen Release from PtCu Single-Atom Alloys: The Punctured Molecular Cork Effect

(2019) Matthew T Darby et al.   Journal of Physical Chemistry C

CO-Induced Aggregation and Segregation of Highly Dilute Alloys: A Density Functional Theory Study

(2019) Konstantinos G. Papanikolaou et al.   Journal of Physical Chemistry C

Size-Dependent Segregation Preference in Single-Atom Alloys of Late Transition Metals: Effects of Magnetism, Electron Correlation, and Geometrical Strain

(2019) Qiang Yin et al.   Journal of Physical Chemistry C

Engineering the surface architecture of highly dilute alloys: an ab initio Monte-Carlo approach

(2019) Konstantinos G. Papanikolaou et al.   ACS Catalysis

Achieving High Selectivity for Alkyne Hydrogenation at High Conversions with Compositionally Optimized PdAu Nanoparticle Catalysts in Raspberry Colloid-Templated SiO2

(2019) Mathilde Luneau et al.   ACS Catalysis

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

Carbon Monoxide Poisoning Resistance and Structural Stability of Single Atom Alloys

(2018) Matthew T. Darby et al.   TOPICS IN CATALYSIS

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

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

Lonely Atoms with Special Gifts: Breaking Linear Scaling Relationships in Heterogeneous Catalysis with Single-Atom Alloys

(2018) Matthew T. Darby et al.   Journal of Physical Chemistry Letters

Free-atom-like d states in single-atom alloy catalysts

(2018) M. T. Greiner et al.   Nature Chemistry

Dry Dehydrogenation of Ethanol on Pt–Cu Single Atom Alloys

(2017) Zhi-Tao Wang et al.   TOPICS IN CATALYSIS

Controlling the Adsorption of Aromatic Compounds on Pt(111) with Oxygenate Substituents: From DFT to Simple Molecular Descriptors

(2016) Romain Réocreux et al.   Journal of Physical Chemistry Letters

Quantum Mechanical Screening of Single-Atom Bimetallic Alloys for the Selective Reduction of CO2 to C1 Hydrocarbons

(2016) Mu-Jeng Cheng et al.   ACS Catalysis

Significant Quantum Effects in Hydrogen Activation

(2014) Georgios Kyriakou et al.   ACS Nano

Synergistic Catalysis over Bimetallic Alloy Nanoparticles

(2013) Ashish Kumar Singh et al.   ChemCatChem

Catalytic Activity of Single Transition-Metal Atom Doped in Cu(111) Surface for Heterogeneous Hydrogenation

(2013) Qiang Fu et al.   Journal of Physical Chemistry C

Controlling a spillover pathway with the molecular cork effect

(2013) Matthew D. Marcinkowski et al.   NATURE MATERIALS

Designing bimetallic catalysts for a green and sustainable future

(2012) Meenakshisundaram Sankar et al.   CHEMICAL SOCIETY REVIEWS

Pd–Au bimetallic catalysts: understanding alloy effects from planar models and (supported) nanoparticles

(2012) Feng Gao et al.   CHEMICAL SOCIETY REVIEWS

Perspective: Advances and challenges in treating van der Waals dispersion forces in density functional theory

(2012) Jiří Klimeš et al.   JOURNAL OF CHEMICAL PHYSICS

Isolated Metal Atom Geometries as a Strategy for Selective Heterogeneous Hydrogenations

(2012) Georgios Kyriakou et al.   SCIENCE

State-of-the-art and challenges in theoretical simulations of heterogeneous catalysis at the microscopic level

(2012) Núria López et al.   Catalysis Science & Technology

Hydrogen Dissociation and Spillover on Individual Isolated Palladium Atoms

(2009) Heather L. Tierney et al.   PHYSICAL REVIEW LETTERS