High-throughput identification of high activity and selectivity transition metal single-atom catalysts for nitrogen reduction

Tackling the Activity and Selectivity Challenges of Electrocatalysts towards Nitrogen Reduction Reaction via Atomically Dispersed Bi-Atom Catalysts

(2020) Xiangyu Guo et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Unveiling the Active Structure of Single Nickel Atom Catalysis: Critical Roles of Charge Capacity and Hydrogen Bonding

(2020) Xunhua Zhao et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Computational Design of Transition Metal Single-Atom Electrocatalysts on PtS2 for Efficient Nitrogen Reduction

(2020) Lejuan Cai et al.   ACS Applied Materials & Interfaces

Recent Advances and Challenges of Electrocatalytic N2 Reduction to Ammonia

(2020) Geletu Qing et al.   CHEMICAL REVIEWS

Identifying Iron–Nitrogen/Carbon Active Structures for Oxygen Reduction Reaction under the Effect of Electrode Potential

(2020) Kun Mao et al.   Journal of Physical Chemistry Letters

Dual-metal-driven Selective Pathway of Nitrogen Reduction in Orderly Atomic-hybridized Re2MnS6 Ultrathin Nanosheets

(2020) Yao Fu et al.   NANO LETTERS

Low‐Coordinate Step Atoms via Plasma‐Assisted Calcinations to Enhance Electrochemical Reduction of Nitrogen to Ammonia

(2020) Xiaohui Yang et al.   Small

Electroreduction of Nitrates, Nitrites and Gaseous Nitrogen Oxides: A Potential Source of Ammonia in Dinitrogen Reduction (NRR) Studies

(2020) Jaecheol Choi et al.   ACS Energy Letters

Highly Productive Electrosynthesis of Ammonia by Admolecule-Targeting Single Ag Sites

(2020) Ying Chen et al.   ACS Nano

Atomically embedded asymmetrical dual-metal dimers on N-doped graphene for ultra-efficient nitrogen reduction reaction

(2020) Tianwei He et al.   JOURNAL OF CATALYSIS

Atom-Pair Catalysts Supported by N-Doped Graphene for the Nitrogen Reduction Reaction: d-Band Center-Based Descriptor

(2020) Ting Deng et al.   Journal of Physical Chemistry Letters

gt-C3N4 coordinated single atom as an efficient electrocatalyst for nitrogen reduction reaction

(2019) Lifu Zhang et al.   Nano Research

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

The electronic structure underlying electrocatalysis of two‐dimensional materials

(2019) Xunhua Zhao et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

Electrochemical synthesis of ammonia as a potential alternative to the Haber–Bosch process

(2019) Grigorii Soloveichik   Nature Catalysis

Theoretical Investigation on the Single Transition-Metal Atom-Decorated Defective MoS2 for Electrocatalytic Ammonia Synthesis

(2019) Haoran Guo et al.   ACS Applied Materials & Interfaces

Metal-Free B@g-CN: Visible/Infrared Light-Driven Single Atom Photocatalyst Enables Spontaneous Dinitrogen Reduction to Ammonia

(2019) Xingshuai Lv et al.   NANO LETTERS

Design of a High-Performance Electrocatalyst for N2 Conversion to NH3 by Trapping Single Metal Atoms on Stepped CeO2

(2019) Jiamin Qi et al.   ACS Applied Materials & Interfaces

High-throughput screening of transition metal single atom catalysts anchored on molybdenum disulfide for nitrogen fixation

(2019) Tong Yang et al.   Nano Energy

Well-Defined Materials for Heterogeneous Catalysis: From Nanoparticles to Isolated Single-Atom Sites

(2019) Zhi Li et al.   CHEMICAL REVIEWS

Rational design of electrocatalysts and photo(electro)catalysts for nitrogen reduction to ammonia (NH3) under ambient conditions

(2018) Chunxian Guo et al.   Energy & Environmental Science

Single Molybdenum Atom Anchored on N-Doped Carbon as a Promising Electrocatalyst for Nitrogen Reduction into Ammonia at Ambient Conditions

(2018) Chongyi Ling et al.   Journal of Physical Chemistry C

Substantial Impact of Charge on Electrochemical Reactions of Two-Dimensional Materials

(2018) Donghoon Kim et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

The importance of grand-canonical quantum mechanical methods to describe the effect of electrode potential on the stability of intermediates involved in both electrochemical CO2 reduction and hydrogen evolution

(2018) Haochen Zhang et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Nitrogen fixation and reduction at boron

(2018) Marc-André Légaré et al.   SCIENCE

Beyond fossil fuel–driven nitrogen transformations

(2018) Jingguang G. Chen et al.   SCIENCE

Analysis of Photocatalytic Nitrogen Fixation on Rutile TiO2(110)

(2018) Benjamin M. Comer et al.   ACS Sustainable Chemistry & Engineering

Double-atom catalysts: transition metal dimer-anchored C2N monolayers as N2 fixation electrocatalysts

(2018) Xu Zhang et al.   Journal of Materials Chemistry A

Metal-Free Single Atom Catalyst for N2 Fixation Driven by Visible Light

(2018) Chongyi Ling et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Establishing and Understanding Adsorption–Energy Scaling Relations with Negative Slopes

(2016) Hai-Yan Su et al.   Journal of Physical Chemistry Letters

The Reaction Mechanism with Free Energy Barriers at Constant Potentials for the Oxygen Evolution Reaction at the IrO2 (110) Surface

(2016) Yuan Ping et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

On the mechanism of electrochemical ammonia synthesis on the Ru catalyst

(2016) Seoin Back et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Why Is Bulk Thermochemistry a Good Descriptor for the Electrocatalytic Activity of Transition Metal Oxides?

(2015) Federico Calle-Vallejo et al.   ACS Catalysis

Effect of the damping function in dispersion corrected density functional theory

(2011) Stefan Grimme et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu

(2010) Stefan Grimme et al.   JOURNAL OF CHEMICAL PHYSICS

Comprehensive Mechanism and Structure-Sensitivity of Ethanol Oxidation on Platinum: New Transition-State Searching Method for Resolving the Complex Reaction Network

(2008) Hui-Fang Wang et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY