Toward Excellence of Electrocatalyst Design by Emerging Descriptor‐Oriented Machine Learning

Advanced Platinum-Based Oxygen Reduction Electrocatalysts for Fuel Cells

(2021) Lei Huang et al.   ACCOUNTS OF CHEMICAL RESEARCH

Data-Driven Descriptor Engineering and Refined Scaling Relations for Predicting Transition Metal Oxide Reactivity

(2021) Wenbin Xu et al.   ACS Catalysis

The Genesis of Molecular Volcano Plots

(2021) Matthew D. Wodrich et al.   ACCOUNTS OF CHEMICAL RESEARCH

Identifying the Activity Origin of a Cobalt Single‐Atom Catalyst for Hydrogen Evolution Using Supervised Learning

(2021) Xinghui Liu et al.   ADVANCED FUNCTIONAL MATERIALS

Non‐Platinum Group Metal Electrocatalysts toward Efficient Hydrogen Oxidation Reaction

(2021) Guoqiang Zhao et al.   ADVANCED FUNCTIONAL MATERIALS

Identifying Metallic Transition-Metal Dichalcogenides for Hydrogen Evolution through Multilevel High-Throughput Calculations and Machine Learning

(2021) Nian Ran et al.   Journal of Physical Chemistry Letters

2D Materials Bridging Experiments and Computations for Electro/Photocatalysis

(2021) Xu Zhang et al.   Advanced Energy Materials

Single-Atom Rhodium on Defective g-C3N4: A Promising Bifunctional Oxygen Electrocatalyst

(2021) Huan Niu et al.   ACS Sustainable Chemistry & Engineering

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

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

Ternary nickel–tungsten–copper alloy rivals platinum for catalyzing alkaline hydrogen oxidation

(2021) Shuai Qin et al.   Nature Communications

Defect Engineering for Expediting Li–S Chemistry: Strategies, Mechanisms, and Perspectives

(2021) Zixiong Shi et al.   Advanced Energy Materials

Machine Learning Boosts the Design and Discovery of Nanomaterials

(2021) Yuying Jia et al.   ACS Sustainable Chemistry & Engineering

Computational high-throughput screening of alloy nanoclusters for electrocatalytic hydrogen evolution

(2021) Xinnan Mao et al.   npj Computational Materials

Machine learning-accelerated prediction of overpotential of oxygen evolution reaction of single-atom catalysts

(2021) Lianping Wu et al.   iScience

A Data-Driven Framework for the Accelerated Discovery of CO2 Reduction Electrocatalysts

(2021) Ali Malek et al.   Frontiers in Energy Research

Combining Machine Learning and Computational Chemistry for Predictive Insights Into Chemical Systems

(2021) John A. Keith et al.   CHEMICAL REVIEWS

Ab Initio Machine Learning in Chemical Compound Space

(2021) Bing Huang et al.   CHEMICAL REVIEWS

Machine-Learning-Accelerated Catalytic Activity Predictions of Transition Metal Phthalocyanine Dual-Metal-Site Catalysts for CO2 Reduction

(2021) Xuhao Wan et al.   Journal of Physical Chemistry Letters

Boosting H 2 Generation Coupled with Selective Oxidation of Methanol into Value‐Added Chemical over Cobalt Hydroxide@Hydroxysulfide Nanosheets Electrocatalysts

(2020) Kun Xiang et al.   ADVANCED FUNCTIONAL MATERIALS

A General Strategy to Glassy M‐Te (M = Ru, Rh, Ir) Porous Nanorods for Efficient Electrochemical N 2 Fixation

(2020) Juan Wang et al.   ADVANCED MATERIALS

Predicted Optimal Bifunctional Electrocatalysts for the Hydrogen Evolution Reaction and the Oxygen Evolution Reaction Using Chalcogenide Heterostructures Based on Machine Learning Analysis of in Silico Quantum Mechanics Based High Throughput Screening

(2020) Lei Ge et al.   Journal of Physical Chemistry Letters

Oxygen Reduction Activities of Strained Platinum Core–Shell Electrocatalysts Predicted by Machine Learning

(2020) Marlon Rück et al.   Journal of Physical Chemistry Letters

Determining the adsorption energies of small molecules with the intrinsic properties of adsorbates and substrates

(2020) Wang Gao et al.   Nature Communications

High-Entropy Alloys as Catalysts for the CO2 and CO Reduction Reactions

(2020) Jack K. Pedersen et al.   ACS Catalysis

Accelerating Atomic Catalyst Discovery by Theoretical Calculations‐Machine Learning Strategy

(2020) Mingzi Sun et al.   Advanced Energy Materials

A Disquisition on the Active Sites of Heterogeneous Catalysts for Electrochemical Reduction of CO 2 to Value‐Added Chemicals and Fuel

(2020) Rahman Daiyan et al.   Advanced Energy Materials

Advanced Catalytic Materials for Ethanol Oxidation in Direct Ethanol Fuel Cells

(2020) Yun Zheng et al.   Catalysts

A Generalized Surface Chalcogenation Strategy for Boosting the Electrochemical N 2 Fixation of Metal Nanocrystals

(2020) Chengyong Yang et al.   ADVANCED MATERIALS

Development of Fukui Function Based Descriptors for a Machine Learning Study of CO2 Reduction

(2020) Sergey Gusarov et al.   Journal of Physical Chemistry C

Amorphous Catalysis: Machine Learning Driven High-Throughput Screening of Superior Active Site for Hydrogen Evolution Reaction

(2020) Jiawei Zhang et al.   Journal of Physical Chemistry C

High Throughput Screening of Hydrogen Evolution Reaction Catalysts in MXenes Materials

(2020) Jingnan Zheng et al.   Journal of Physical Chemistry C

Accelerated discovery of CO2 electrocatalysts using active machine learning

(2020) Miao Zhong et al.   NATURE

An Adaptive Machine Learning Strategy for Accelerating Discovery of Perovskite Electrocatalysts

(2020) Zheng Li et al.   ACS Catalysis

Lattice-confined Ru clusters with high CO tolerance and activity for the hydrogen oxidation reaction

(2020) Yuanyuan Zhou et al.   Nature Catalysis

Active Learning Accelerated Discovery of Stable Iridium Oxide Polymorphs for the Oxygen Evolution Reaction

(2020) Raul A. Flores et al.   CHEMISTRY OF MATERIALS

Classification of platinum nanoparticle catalysts using machine learning

(2020) A. J. Parker et al.   JOURNAL OF APPLIED PHYSICS

Descriptors for Hydrogen Evolution on Single Atom Catalysts in Nitrogen-Doped Graphene

(2020) Victor Fung et al.   Journal of Physical Chemistry C

Simple descriptor derived from symbolic regression accelerating the discovery of new perovskite catalysts

(2020) Baicheng Weng et al.   Nature Communications

Why do we use the materials and operating conditions we use for heterogeneous (photo)electrochemical water splitting?

(2020) Ananth Govind Rajan et al.   ACS Catalysis

Host Materials Anchoring Polysulfides in Li–S Batteries Reviewed

(2020) Lei Zhou et al.   Advanced Energy Materials

High-Throughput Identification of Exfoliable Two-Dimensional Materials with Active Basal Planes for Hydrogen Evolution

(2020) Tong Yang et al.   ACS Energy Letters

Covalency competition dominates the water oxidation structure–activity relationship on spinel oxides

(2020) Yuanmiao Sun et al.   Nature Catalysis

Toward Excellence of Transition Metal‐Based Catalysts for CO 2 Electrochemical Reduction: An Overview of Strategies and Rationales

(2020) Mengran Li et al.   Small Methods

A Machine Learning Model on Simple Features for CO2 Reduction Electrocatalysts

(2020) An Chen et al.   Journal of Physical Chemistry C

CO2-emission-free Electrocatalytic CH3OH Selective Upgrading with High Productivity at Large Current Densities for Energy Saved Hydrogen Co-generation

(2020) Bin Zhao et al.   Nano Energy

Theory-Guided Machine Learning Finds Geometric Structure-Property Relationships for Chemisorption on Subsurface Alloys

(2020) Jacques A. Esterhuizen et al.   Chem

Explainable and trustworthy artificial intelligence for correctable modeling in chemical sciences

(2020) Jinchao Feng et al.   Science Advances

Coupling High-Throughput Experiments and Regression Algorithms to Optimize PGM-Free ORR Electrocatalyst Synthesis

(2020) Mohammad Rezaul Karim et al.   ACS Applied Energy Materials

Hollow NiSe Nanocrystals Heterogenized with Carbon Nanotubes for Efficient Electrocatalytic Methanol Upgrading to Boost Hydrogen Co‐Production

(2020) Bin Zhao et al.   ADVANCED FUNCTIONAL MATERIALS

In situ facile fabrication of Ni(OH)2 nanosheet arrays for electrocatalytic co-production of formate and hydrogen from methanol in alkaline solution

(2020) Jie Hao et al.   APPLIED CATALYSIS B-ENVIRONMENTAL

Interfacial engineering of Cu2Se/Co3Se4 multivalent hetero-nanocrystals for energy-efficient electrocatalytic co-generation of value-added chemicals and hydrogen

(2020) Bin Zhao et al.   APPLIED CATALYSIS B-ENVIRONMENTAL

Recent advances of metal phosphides for Li–S chemistry

(2020) Songlin Yu et al.   Journal of Energy Chemistry

Carbon-Based Metal-Free ORR Electrocatalysts for Fuel Cells: Past, Present, and Future

(2019) Lijun Yang et al.   ADVANCED MATERIALS

Automated estimation of materials parameter from X-ray absorption and electron energy-loss spectra with similarity measures

(2019) Yuta Suzuki et al.   npj Computational Materials

A Minireview on Nanocatalysts for Electrocatalytic Oxidation of Ethanol

(2019) Juan Bai et al.   ChemSusChem

PGM-Free Cathode Catalysts for PEM Fuel Cells: A Mini-Review on Stability Challenges

(2019) Yuyan Shao et al.   ADVANCED MATERIALS

Searching General Sufficient‐and‐Necessary Conditions for Ultrafast Hydrogen‐Evolving Electrocatalysis

(2019) Daqin Guan et al.   ADVANCED FUNCTIONAL MATERIALS

Classification of local chemical environments from x-ray absorption spectra using supervised machine learning

(2019) Matthew R. Carbone et al.   PHYSICAL REVIEW MATERIALS

Computational Discovery and Design of MXenes for Energy Applications: Status, Successes, and Opportunities

(2019) Cheng Zhan et al.   ACS Applied Materials & Interfaces

A Comprehensive Review of Materials with Catalytic Effects in Li-S Batteries: Enhanced Redox Kinetics

(2019) Won-Gwang Lim et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Ni3 N as an Active Hydrogen Oxidation Reaction Catalyst in Alkaline Medium

(2019) Weiyan Ni et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Phase and structure modulating of bimetallic CuSn nanowires boosts electrocatalytic conversion of CO2

(2019) Juan Wang et al.   Nano Energy

Recent advances in electrochemical hydrogen production from water assisted by alternative oxidation reactions

(2019) You Xu et al.   ChemElectroChem

Identifying Active Sites for CO2 Reduction on Dealloyed Gold Surfaces by Combining Machine Learning with Multiscale Simulations

(2019) Yalu Chen et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Toward a Design of Active Oxygen Evolution Catalysts: Insights from Automated Density Functional Theory Calculations and Machine Learning

(2019) Seoin Back et al.   ACS Catalysis

Rationalizing Electrocatalysis of Li–S Chemistry by Mediator Design: Progress and Prospects

(2019) Yingze Song et al.   Advanced Energy Materials

First-principles-based multiscale modelling of heterogeneous catalysis

(2019) Albert Bruix et al.   Nature Catalysis

Using Artificial Intelligence To Forecast Water Oxidation Catalysts

(2019) Regina Palkovits et al.   ACS Catalysis

Simultaneously Achieving High Activity and Selectivity towards Two-Electron O2 Electroreduction: the Power of Single-Atom Catalysts

(2019) Xiangyu Guo et al.   ACS Catalysis

Advances and challenges in understanding the electrocatalytic conversion of carbon dioxide to fuels

(2019) Yuvraj Y. Birdja et al.   Nature Energy

Unfolding adsorption on metal nanoparticles: Connecting stability with catalysis

(2019) James Dean et al.   Science Advances

Recent Advances in Electrocatalytic Hydrogen Evolution Using Nanoparticles

(2019) Jing Zhu et al.   CHEMICAL REVIEWS

Virtual Materials Intelligence for Design and Discovery of Advanced Electrocatalysts

(2019) Ali Malek et al.   CHEMPHYSCHEM

Screening highly active perovskites for hydrogen-evolving reaction via unifying ionic electronegativity descriptor

(2019) Daqin Guan et al.   Nature Communications

Nickel-molybdenum nitride nanoplate electrocatalysts for concurrent electrolytic hydrogen and formate productions

(2019) Yan Li et al.   Nature Communications

Artificial Intelligence to Accelerate the Discovery of N2 Electroreduction Catalysts

(2019) Myungjoon Kim et al.   CHEMISTRY OF MATERIALS

Value‐Added Formate Production from Selective Methanol Oxidation as Anodic Reaction to Enhance Electrochemical Hydrogen Cogeneration

(2019) Mei Li et al.   ChemSusChem

Quantum Chemistry Meets Machine Learning

(2019) Alberto Fabrizio et al.   CHIMIA

Activity Origin and Design Principles for Oxygen Reduction on Dual-Metal-Site Catalysts: A Combined Density Functional Theory and Machine Learning Study

(2019) Xiaorong Zhu et al.   Journal of Physical Chemistry Letters

Tuning the Coordination Environment in Single-Atom Catalysts to Achieve Highly Efficient Oxygen Reduction Reactions

(2019) Jinqiang Zhang et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Machine learning and the physical sciences

(2019) Giuseppe Carleo et al.   REVIEWS OF MODERN PHYSICS

Machine Learning for Catalysis Informatics: Recent Applications and Prospects

(2019) Takashi Toyao et al.   ACS Catalysis

Nitrogen-Coordinated Single Cobalt Atom Catalysts for Oxygen Reduction in Proton Exchange Membrane Fuel Cells

(2018) Xiao Xia Wang et al.   ADVANCED MATERIALS

Understanding Catalytic Activity Trends in the Oxygen Reduction Reaction

(2018) Ambarish Kulkarni et al.   CHEMICAL REVIEWS

Chemical Pressure-Driven Enhancement of the Hydrogen Evolving Activity of Ni2P from Nonmetal Surface Doping Interpreted via Machine Learning

(2018) Robert B. Wexler et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Sparse Modeling of an Extended X-Ray Absorption Fine-Structure Spectrum Based on a Single-Scattering Formalism

(2018) Ichiro Akai et al.   JOURNAL OF THE PHYSICAL SOCIETY OF JAPAN

Extracting Knowledge from Data through Catalysis Informatics

(2018) Andrew J. Medford et al.   ACS Catalysis

A Review of Electrocatalytic Reduction of Dinitrogen to Ammonia under Ambient Conditions

(2018) Xiaoyang Cui et al.   Advanced Energy Materials

Recent Progress on Multimetal Oxide Catalysts for the Oxygen Evolution Reaction

(2018) Ju Seong Kim et al.   Advanced Energy Materials

Ni(OH) 2 -Ni/C for hydrogen oxidation reaction in alkaline media

(2018) Yangxin Pan et al.   Journal of Energy Chemistry

Mapping mesoscopic phase evolution during E-beam induced transformations via deep learning of atomically resolved images

(2018) Rama K. Vasudevan et al.   npj Computational Materials

Automated generation and ensemble-learned matching of X-ray absorption spectra

(2018) Chen Zheng et al.   npj Computational Materials

Low-dimensional catalysts for hydrogen evolution and CO2 reduction

(2018) Damien Voiry et al.   Nature Reviews Chemistry

Machine learning for molecular and materials science

(2018) Keith T. Butler et al.   NATURE

Assessment of Catalytic Activities of Gold Nanoclusters with Simple Structure Descriptors

(2018) Haoxiang Xu et al.   ACS Catalysis

Data-driven approach for the prediction and interpretation of core-electron loss spectroscopy

(2018) Shin Kiyohara et al.   Scientific Reports

Decision tree analysis for efficient CO2 utilization in electrochemical systems

(2018) M. Erdem Günay et al.   Journal of CO2 Utilization

High-throughput computational X-ray absorption spectroscopy

(2018) Kiran Mathew et al.   Scientific Data

Quantitative structural determination of active sites from in situ and operando XANES spectra: From standard ab initio simulations to chemometric and machine learning approaches

(2018) Alexander A. Guda et al.   CATALYSIS TODAY

Systematic Study of Descriptors for Oxygen Evolution Reaction Catalysis in Perovskite Oxides

(2018) Ikuya Yamada et al.   Journal of Physical Chemistry C

Electrocatalytic Reduction of Nitrogen: From Haber-Bosch to Ammonia Artificial Leaf

(2018) Antonio José Martín et al.   Chem

Charge-transfer-energy-dependent oxygen evolution reaction mechanisms for perovskite oxides

(2017) Wesley T. Hong et al.   Energy & Environmental Science

General Structure–Reactivity Relationship for Oxygen on Transition-Metal Oxides

(2017) Victor Fung et al.   Journal of Physical Chemistry Letters

The atomic simulation environment—a Python library for working with atoms

(2017) Ask Hjorth Larsen et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Investigating the Influences of the Adsorbed Species on Catalytic Activity for Hydrogen Oxidation Reaction in Alkaline Electrolyte

(2017) Siqi Lu et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Perovskites in catalysis and electrocatalysis

(2017) Jonathan Hwang et al.   SCIENCE

Combining theory and experiment in electrocatalysis: Insights into materials design

(2017) Zhi Wei Seh et al.   SCIENCE

Understanding trends in electrochemical carbon dioxide reduction rates

(2017) Xinyan Liu et al.   Nature Communications

Nickel-Based Electrocatalysts for Energy-Related Applications: Oxygen Reduction, Oxygen Evolution, and Hydrogen Evolution Reactions

(2017) Varun Vij et al.   ACS Catalysis

Machine-Learning Methods Enable Exhaustive Searches for Active Bimetallic Facets and Reveal Active Site Motifs for CO2 Reduction

(2017) Zachary W. Ulissi et al.   ACS Catalysis

Research advances in unsupported Pt-based catalysts for electrochemical methanol oxidation

(2017) Xin Long Tian et al.   Journal of Energy Chemistry

CO2 Reduction: From the Electrochemical to Photochemical Approach

(2017) Jinghua Wu et al.   Advanced Science

Fundamentals and Challenges of Electrochemical CO 2 Reduction Using Two-Dimensional Materials

(2017) Zhenyu Sun et al.   Chem

Hydrogen adsorption on doped MoS2 nanostructures

(2017) Mikko Hakala et al.   Scientific Reports

AiiDA: automated interactive infrastructure and database for computational science

(2016) Giovanni Pizzi et al.   COMPUTATIONAL MATERIALS SCIENCE

Machine-learning-assisted materials discovery using failed experiments

(2016) Paul Raccuglia et al.   NATURE

Sparse modeling of EELS and EDX spectral imaging data by nonnegative matrix factorization

(2016) Motoki Shiga et al.   ULTRAMICROSCOPY

Design of electrocatalysts for oxygen- and hydrogen-involving energy conversion reactions

(2015) Yan Jiao et al.   CHEMICAL SOCIETY REVIEWS

Noble metal-free hydrogen evolution catalysts for water splitting

(2015) Xiaoxin Zou et al.   CHEMICAL SOCIETY REVIEWS

Descriptors of Oxygen-Evolution Activity for Oxides: A Statistical Evaluation

(2015) Wesley T. Hong et al.   Journal of Physical Chemistry C

Machine-Learning-Augmented Chemisorption Model for CO2 Electroreduction Catalyst Screening

(2015) Xianfeng Ma et al.   Journal of Physical Chemistry Letters

Multicomponent Signal Unmixing from Nanoheterostructures: Overcoming the Traditional Challenges of Nanoscale X-ray Analysis via Machine Learning

(2015) David Rossouw et al.   NANO LETTERS

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

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

Big Data of Materials Science: Critical Role of the Descriptor

(2015) Luca M. Ghiringhelli et al.   PHYSICAL REVIEW LETTERS

Finding optimal surface sites on heterogeneous catalysts by counting nearest neighbors

(2015) F. Calle-Vallejo et al.   SCIENCE

Recent Advances on Electro-Oxidation of Ethanol on Pt- and Pd-Based Catalysts: From Reaction Mechanisms to Catalytic Materials

(2015) Ye Wang et al.   Catalysts

The Open Quantum Materials Database (OQMD): assessing the accuracy of DFT formation energies

(2015) Scott Kirklin et al.   npj Computational Materials

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

(2014) Hongliang Xin et al.   PHYSICAL REVIEW B

Synergistic geometric and electronic effects for electrochemical reduction of carbon dioxide using gold–copper bimetallic nanoparticles

(2014) Dohyung Kim et al.   Nature Communications

Inorganic Materials Database for Exploring the Nature of Material

(2013) Yibin Xu et al.   JAPANESE JOURNAL OF APPLIED PHYSICS

Finding Correlations of the Oxygen Reduction Reaction Activity of Transition Metal Catalysts with Parameters Obtained from Quantum Mechanics

(2013) Ted H. Yu et al.   Journal of Physical Chemistry C

Number of outer electrons as descriptor for adsorption processes on transition metals and their oxides

(2013) Federico Calle-Vallejo et al.   Chemical Science

Double perovskites as a family of highly active catalysts for oxygen evolution in alkaline solution

(2013) Alexis Grimaud et al.   Nature Communications

Commentary: The Materials Project: A materials genome approach to accelerating materials innovation

(2013) Anubhav Jain et al.   APL Materials

AFLOW: An automatic framework for high-throughput materials discovery

(2012) Stefano Curtarolo et al.   COMPUTATIONAL MATERIALS SCIENCE

Catalysts made of earth-abundant elements (Co, Ni, Fe) for water splitting: Recent progress and future challenges

(2012) Pingwu Du et al.   Energy & Environmental Science

Review: Direct ethanol fuel cells

(2012) M.Z.F. Kamarudin et al.   INTERNATIONAL JOURNAL OF HYDROGEN ENERGY

Activity Descriptors for CO2 Electroreduction to Methane on Transition-Metal Catalysts

(2012) Andrew A. Peterson et al.   Journal of Physical Chemistry Letters

CatApp: A Web Application for Surface Chemistry and Heterogeneous Catalysis

(2011) Jens S. Hummelshøj et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

A review on non-precious metal electrocatalysts for PEM fuel cells

(2011) Zhongwei Chen et al.   Energy & Environmental Science

The Harvard Clean Energy Project: Large-Scale Computational Screening and Design of Organic Photovoltaics on the World Community Grid

(2011) Johannes Hachmann et al.   Journal of Physical Chemistry Letters

Design principles for oxygen-reduction activity on perovskite oxide catalysts for fuel cells and metal–air batteries

(2011) Jin Suntivich et al.   Nature Chemistry

Crystallography Open Database – an open-access collection of crystal structures

(2009) Saulius Gražulis et al.   JOURNAL OF APPLIED CRYSTALLOGRAPHY

Towards the computational design of solid catalysts

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

A review of Fe–N/C and Co–N/C catalysts for the oxygen reduction reaction

(2008) Cicero W.B. Bezerra et al.   ELECTROCHIMICA ACTA