Two-dimensional metal–organic framework Mo3(C2O)12 as a promising single-atom catalyst for selective nitrogen-to-ammonia conversion

Single-metal-atom site with high-spin state embedded in defective BN nanosheet promotes electrocatalytic nitrogen reduction

(2021) Cong Fang et al.   Nano Research

Conversion of Dinitrogen to Ammonia by FeB‑Embedded Graphyne

(2021) Wei Song et al.   JOURNAL OF THE ELECTROCHEMICAL SOCIETY

Carbon‐Coordinated Single Cr Site for Efficient Electrocatalytic N 2 Fixation

(2021) Wei Song et al.   Advanced Theory and Simulations

VASPKIT: A user-friendly interface facilitating high-throughput computing and analysis using VASP code

(2021) Vei Wang et al.   COMPUTER PHYSICS COMMUNICATIONS

Single-atom catalysts boost nitrogen electroreduction reaction

(2020) Yanling Zhai et al.   Materials Today

Two-Dimensional Metal Hexahydroxybenzene Frameworks as Promising Electrocatalysts for an Oxygen Reduction Reaction

(2020) Juan Zhang et al.   ACS Sustainable Chemistry & Engineering

2D Conductive Ni-HAB as a Catalyst for the Electrochemical Oxygen Reduction Reaction

(2020) Jihye Park et al.   ACS Applied Materials & Interfaces

Two-Dimensional Carbon-Rich Conjugated Frameworks for Electrochemical Energy Applications

(2020) Minghao Yu et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Single atom is not alone: Metal–support interactions in single-atom catalysis

(2020) Kun Qi et al.   Materials Today

Prediction of Highly Selective Electrocatalytic Nitrogen Reduction at Low Overpotential on a Mo-Doped g-GaN Monolayer

(2020) Lesheng Li et al.   ACS Catalysis

Computational Screening Single-Atom Catalysts Supported on g-CN for N2 Reduction: High Activity and Selectivity

(2020) Huan Niu et al.   ACS Sustainable Chemistry & Engineering

Graphdiyne based metal atomic catalysts for synthesizing ammonia

(2020) Huidi Yu et al.   National Science Review

Microenvironment modulation of single-atom catalysts and their roles in electrochemical energy conversion

(2020) Xuning Li et al.   Science Advances

Local Modulation of Single-Atomic Mn Sites for Enhanced Ambient Ammonia Electrosynthesis

(2020) Lili Han et al.   ACS Catalysis

Theoretical screening of the transition metal heteronuclear dimer anchored graphdiyne for electrocatalytic nitrogen reduction

(2020) Dongwei Ma et al.   Journal of Energy Chemistry

Single Mo1(Cr1) Atom on Nitrogen-Doped Graphene Enables Highly Selective Electroreduction of Nitrogen into Ammonia

(2019) Wanghui Zhao et al.   ACS Catalysis

Heterogeneous electrocatalysts design for nitrogen reduction reaction under ambient conditions

(2019) Yuchi Wan et al.   Materials Today

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

Highly Efficient and Selective Generation of Ammonia and Hydrogen on a Graphdiyne-Based Catalyst

(2019) Lan Hui et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Self-power electroreduction of N2 into NH3 by 3D printed triboelectric nanogenerators

(2019) Shuyan Gao et al.   Materials Today

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

(2019) Grigorii Soloveichik   Nature Catalysis

Bis(iminothiolato)-Based One-Dimensional Metal–Organic Framework: Robust Bipolar Magnetic Semiconductor with Reversal of Spin Polarization

(2019) Chandrima Chakravarty et al.   Journal of Physical Chemistry C

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 transition metal atom embedded into a MoS2 nanosheet as a promising catalyst for electrochemical ammonia synthesis

(2018) Jia Zhao et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Beyond fossil fuel–driven nitrogen transformations

(2018) Jingguang G. Chen et al.   SCIENCE

A coronene-based semiconducting two-dimensional metal-organic framework with ferromagnetic behavior

(2018) Renhao Dong et al.   Nature Communications

Suppression of Hydrogen Evolution Reaction in Electrochemical N2 Reduction Using Single-Atom Catalysts: A Computational Guideline

(2018) Changhyeok Choi et al.   ACS Catalysis

Heterogeneous single-atom catalysis

(2018) Aiqin Wang et al.   Nature Reviews Chemistry

Tuning nitrogen reduction reaction activity via controllable Fe magnetic moment: A computational study of single Fe atom supported on defective graphene

(2018) Xiangyu Guo et al.   ELECTROCHIMICA ACTA

Molybdenum Carbide Nanodots Enable Efficient Electrocatalytic Nitrogen Fixation under Ambient Conditions

(2018) Hui Cheng et al.   ADVANCED MATERIALS

Single Mo Atom Supported on Defective Boron Nitride Monolayer as an Efficient Electrocatalyst for Nitrogen Fixation: A Computational Study

(2017) Jingxiang Zhao et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Combining theory and experiment in electrocatalysis: Insights into materials design

(2017) Zhi Wei Seh et al.   SCIENCE

LOBSTER: A tool to extract chemical bonding from plane-wave based DFT

(2016) Stefan Maintz et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Bis(dithioline)-Based Metal–Organic Frameworks with Superior Electronic and Magnetic Properties: Spin Frustration to Spintronics and Gas Sensing

(2016) Chandrima Chakravarty et al.   Journal of Physical Chemistry C

Conversion of Dinitrogen to Ammonia by FeN3-Embedded Graphene

(2016) Xiao-Fei Li et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Electrochemical Ammonia Synthesis—The Selectivity Challenge

(2016) Aayush R. Singh et al.   ACS Catalysis

The Challenge of Electrochemical Ammonia Synthesis: A New Perspective on the Role of Nitrogen Scaling Relations

(2015) Joseph H. Montoya et al.   ChemSusChem

Exploring the Single Atom Spin State by Electron Spectroscopy

(2015) Yung-Chang Lin et al.   PHYSICAL REVIEW LETTERS

Implicit solvation model for density-functional study of nanocrystal surfaces and reaction pathways

(2014) Kiran Mathew et al.   JOURNAL OF CHEMICAL PHYSICS

Ammonia synthesis by N2 and steam electrolysis in molten hydroxide suspensions of nanoscale Fe2O3

(2014) S. Licht et al.   SCIENCE

Stability, Electronic and Magnetic Properties of In-Plane Defects in Graphene: A First-Principles Study

(2012) Shyam Kattel et al.   Journal of Physical Chemistry C

Crystal Orbital Hamilton Population (COHP) Analysis As Projected from Plane-Wave Basis Sets

(2011) Volker L. Deringer et al.   JOURNAL OF PHYSICAL CHEMISTRY A

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

(2011) Botao Qiao et al.   Nature Chemistry

A theoretical evaluation of possible transition metal electro-catalysts for N2reduction

(2011) Egill Skúlason et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Transition-metal adatoms on graphene: Influence of local Coulomb interactions on chemical bonding and magnetic moments

(2011) T. O. Wehling et al.   PHYSICAL REVIEW B

Magnetic Bistability of Molecules in Homogeneous Solution at Room Temperature

(2011) S. Venkataramani et al.   SCIENCE

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