Revealing the oxygen Reduction/Evolution reaction activity origin of Carbon-Nitride-Related Single-Atom catalysts: Quantum chemistry in artificial intelligence

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

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

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

Construction of Dual‐Site Atomically Dispersed Electrocatalysts with Ru‐C 5 Single Atoms and Ru‐O 4 Nanoclusters for Accelerated Alkali Hydrogen Evolution

(2021) Dong Cao et al.   Small

Sequential Synthesis and Active‐Site Coordination Principle of Precious Metal Single‐Atom Catalysts for Oxygen Reduction Reaction and PEM Fuel Cells

(2020) Qingtao Liu et al.   Advanced Energy Materials

Powerful combination of 2D g-C3N4 and 2D nanomaterials for photocatalysis: Recent advances

(2020) Xin Zhang et al.   CHEMICAL ENGINEERING JOURNAL

Editorial for special issue on metal-based materials for energy catalysis

(2020) Shao-Jun Guo et al.   RARE METALS

Chromium-based metal-organic framework embedded with cobalt phthalocyanine for the sensitively impedimetric cytosensing of colorectal cancer (CT26) cells and cell imaging

(2020) Fenghe Duan et al.   CHEMICAL ENGINEERING JOURNAL

Theoretical Insights into the Mechanism of Selective Nitrate‐to‐Ammonia Electroreduction on Single‐Atom Catalysts

(2020) Huan Niu et al.   ADVANCED FUNCTIONAL MATERIALS

Building up a Picture of the Electrocatalytic Nitrogen Reduction Activity of Transition Metal Single Atom Catalysts

(2019) xin liu et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

DScribe: Library of descriptors for machine learning in materials science

(2019) Lauri Himanen et al.   COMPUTER PHYSICS COMMUNICATIONS

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

(2019) Xiangyu Guo et al.   ACS Catalysis

Unsaturated Single Atoms on Monolayer Transition Metal Dichalcogenides for Ultrafast Hydrogen Evolution

(2019) Yuting Luo et al.   ACS Nano

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

Confined organometallic Au 1 N x single-site as an efficient bifunctional oxygen electrocatalyst

(2018) Lingyun Liu et al.   Nano Energy

N-doped porous carbon nanosheets as pH-universal ORR electrocatalyst in various fuel cell devices

(2018) Liangzhen Liu et al.   Nano Energy

A Review of Precious-Metal-Free Bifunctional Oxygen Electrocatalysts: Rational Design and Applications in Zn−Air Batteries

(2018) Hao-Fan Wang et al.   ADVANCED FUNCTIONAL MATERIALS

Single-atom catalyst: a rising star for green synthesis of fine chemicals

(2018) Leilei Zhang et al.   National Science Review

Toward Rational Design of Oxide-Supported Single-Atom Catalysts: Atomic Dispersion of Gold on Ceria

(2017) Jin-Cheng Liu et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Direct atomic-level insight into the active sites of a high-performance PGM-free ORR catalyst

(2017) Hoon T. Chung et al.   SCIENCE

High-throughput screening of bimetallic catalysts enabled by machine learning

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

Carbon-Supported Pt-Based Alloy Electrocatalysts for the Oxygen Reduction Reaction in Polymer Electrolyte Membrane Fuel Cells: Particle Size, Shape, and Composition Manipulation and Their Impact to Activity

(2015) Yan-Jie Wang et al.   CHEMICAL REVIEWS

From the Sabatier principle to a predictive theory of transition-metal heterogeneous catalysis

(2015) Andrew J. Medford et al.   JOURNAL OF CATALYSIS

Single-Atom Pd1/Graphene Catalyst Achieved by Atomic Layer Deposition: Remarkable Performance in Selective Hydrogenation of 1,3-Butadiene

(2015) Huan Yan et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

In Situ Observation of Surface Species on Iridium Oxide Nanoparticles during the Oxygen Evolution Reaction

(2014) Hernan G. Sanchez Casalongue et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Machine learning with systematic density-functional theory calculations: Application to melting temperatures of single- and binary-component solids

(2014) Atsuto Seko et al.   PHYSICAL REVIEW B

Highly Crystalline Multimetallic Nanoframes with Three-Dimensional Electrocatalytic Surfaces

(2014) C. Chen et al.   SCIENCE

Adaptive semiconductor/electrocatalyst junctions in water-splitting photoanodes

(2013) Fuding Lin et al.   NATURE MATERIALS

On representing chemical environments

(2013) Albert P. Bartók et al.   PHYSICAL REVIEW B

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

(2011) Botao Qiao et al.   Nature Chemistry