Establishing the Principal Descriptor for Electrochemical Urea Production via the Dispersed Dual‐Metals Anchored on the N‐Decorated Graphene

Single Nb or W Atom-Embedded BP Monolayers as Highly Selective and Stable Electrocatalysts for Nitrogen Fixation with Low-Onset Potentials

(2021) Jie Wu et al.   ACS Applied Materials & Interfaces

Unveiling Electrochemical Urea Synthesis by Co‐Activation of CO2 and N2 with Mott‐Schottky Heterostructure Catalysts

(2021) Menglei Yuan et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Single-atom catalysts with bimetallic centers for high-performance electrochemical CO2 reduction

(2021) Xiao Yang et al.   Materials Today

Construction of Dual‐Active‐Site Copper Catalyst Containing both CuN 3 and CuN 4 Sites

(2021) Yu Xiong et al.   Small

Self‐Validated Machine Learning Study of Graphdiyne‐Based Dual Atomic Catalyst

(2021) Mingzi Sun et al.   Advanced Energy Materials

Electronically Modified Atomic Sites Within a Multicomponent Co/Cu Composite for Efficient Oxygen Electroreduction

(2021) Qingran Zhang et al.   Advanced Energy Materials

Understanding of Neighboring Fe‐N 4 ‐C and Co‐N 4 ‐C Dual Active Centers for Oxygen Reduction Reaction

(2021) Huanxin Li et al.   ADVANCED FUNCTIONAL MATERIALS

Boosting Selective Nitrogen Reduction via Geometric Coordination Engineering on Single‐Tungsten‐Atom Catalysts

(2021) Yu Gu et al.   ADVANCED MATERIALS

Operando Cooperated Catalytic Mechanism of Atomically Dispersed Cu−N 4 and Zn−N 4 for Promoting Oxygen Reduction Reaction

(2021) Miaomiao Tong et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Machine-Learning-Guided Discovery and Optimization of Additives in Preparing Cu Catalysts for CO2 Reduction

(2021) Ying Guo et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Nitrogen reduction to ammonia at high efficiency and rates based on a phosphonium proton shuttle

(2021) Bryan H. R. Suryanto et al.   SCIENCE

Electrochemical synthesis of urea on MBenes

(2021) Xiaorong Zhu et al.   Nature Communications

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

Rational Design of Hydroxyl‐Rich Ti 3 C 2 T x MXene Quantum Dots for High‐Performance Electrochemical N 2 Reduction

(2020) Zhaoyong Jin et al.   Advanced Energy Materials

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

Coupling N2 and CO2 in H2O to synthesize urea under ambient conditions

(2020) Chen Chen et al.   Nature Chemistry

Achieving High Activity and Selectivity of Nitrogen Reduction via Fe−N3 Coordination on Iron Single Atom Electrocatalysts at Ambient Conditions

(2020) Haidong Yang et al.   ACS Sustainable Chemistry & Engineering

Boosting electrosynthesis of ammonia on surface-engineered MXene Ti3C2

(2020) Jiexiang Xia et al.   Nano Energy

Direct transformation of dinitrogen: synthesis of N-containing organic compounds via N−C bond formation

(2020) Ze-Jie Lv et al.   National Science Review

Coexisting Single‐Atomic Fe and Ni Sites on Hierarchically Ordered Porous Carbon as a Highly Efficient ORR Electrocatalyst

(2020) Zhengju Zhu et al.   ADVANCED MATERIALS

Oxygen vacancies enhanced cooperative electrocatalytic reduction of carbon dioxide and nitrite ions to urea

(2020) Na Cao et al.   JOURNAL OF COLLOID AND INTERFACE SCIENCE

Te-Doped Pd Nanocrystal for Electrochemical Urea Production by Efficiently Coupling Carbon Dioxide Reduction with Nitrite Reduction

(2020) Yonggang Feng et al.   NANO LETTERS

Efficient Hydrogen Evolution of Oxidized Ni‐N 3 Defective Sites for Alkaline Freshwater and Seawater Electrolysis

(2020) Wenjie Zang et al.   ADVANCED MATERIALS

Over 56.55% Faradaic efficiency of ambient ammonia synthesis enabled by positively shifting the reaction potential

(2019) Mengfan Wang et al.   Nature Communications

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

Self-Adjusting Activity Induced by Intrinsic Reaction Intermediate in Fe–N–C Single-Atom Catalysts

(2019) Yu Wang et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Formation of carbon–nitrogen bonds in carbon monoxide electrolysis

(2019) Matthew Jouny et al.   Nature Chemistry

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

(2019) Xiangyu Guo et al.   ACS Catalysis

New Mechanism for N2 Reduction: The Essential Role of Surface Hydrogenation

(2019) Chongyi Ling et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Nitrogen fixation and reduction at boron

(2018) Marc-André Légaré et al.   SCIENCE

Ambient ammonia synthesis via palladium-catalyzed electrohydrogenation of dinitrogen at low overpotential

(2018) Jun Wang 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

Achieving a Record-High Yield Rate of 120.9 μgNH3  mgcat.−1  h−1 for N2 Electrochemical Reduction over Ru Single-Atom Catalysts

(2018) Zhigang Geng et al.   ADVANCED MATERIALS

Ambient Electrochemical Ammonia Synthesis with High Selectivity on Fe/Fe Oxide Catalyst

(2018) Lin Hu et al.   ACS Catalysis

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

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

Computation-Aided Design of Single-Atom Catalysts for One-Pot CO2 Capture, Activation, and Conversion

(2018) Chongyi Ling et al.   ACS Applied Materials & Interfaces

Atomic Co/Ni dual sites and Co/Ni alloy nanoparticles in N-doped porous Janus-like carbon frameworks for bifunctional oxygen electrocatalysis

(2018) Zehui Li et al.   APPLIED CATALYSIS B-ENVIRONMENTAL

The Role of Adventitious Carbon in Photo-catalytic Nitrogen Fixation by Titania

(2018) Benjamin M. Comer et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

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

Electrochemical Reduction of N2under Ambient Conditions for Artificial N2Fixation and Renewable Energy Storage Using N2/NH3Cycle

(2016) Di Bao et al.   ADVANCED MATERIALS

Simultaneous electrocatalytic reduction of dinitrogen and carbon dioxide on conducting polymer electrodes

(2016) Didem Balun Kayan et al.   APPLIED CATALYSIS B-ENVIRONMENTAL

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

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

Electrochemical Ammonia Synthesis—The Selectivity Challenge

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

Low Pressure CO2 Hydrogenation to Methanol over Gold Nanoparticles Activated on a CeOx/TiO2 Interface

(2015) Xiaofang Yang et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Electride support boosts nitrogen dissociation over ruthenium catalyst and shifts the bottleneck in ammonia synthesis

(2015) Masaaki Kitano et al.   Nature Communications

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

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

Highly active copper-ceria and copper-ceria-titania catalysts for methanol synthesis from CO2

(2014) J. Graciani et al.   SCIENCE

Catalysis for the Valorization of Exhaust Carbon: from CO2 to Chemicals, Materials, and Fuels. Technological Use of CO2

(2013) Michele Aresta et al.   CHEMICAL REVIEWS

A review of catalysts for the electroreduction of carbon dioxide to produce low-carbon fuels

(2013) Jinli Qiao et al.   CHEMICAL SOCIETY REVIEWS

Review of electrochemical ammonia production technologies and materials

(2013) S. Giddey et al.   INTERNATIONAL JOURNAL OF HYDROGEN ENERGY

Analytic projection from plane-wave and PAW wavefunctions and application to chemical-bonding analysis in solids

(2013) Stefan Maintz et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Accuracy of exchange-correlation functionals and effect of solvation on the surface energy of copper

(2013) Matthew Fishman et al.   PHYSICAL REVIEW B

Ammonia synthesis using a stable electride as an electron donor and reversible hydrogen store

(2012) Masaaki Kitano et al.   Nature Chemistry

From greenhouse gas to feedstock: formation of ammonium carbamate from CO2 and NH3 in organic solvents and its catalytic conversion into urea under mild conditions

(2011) Francesco Barzagli et al.   GREEN CHEMISTRY

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

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

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

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

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

A grid-based Bader analysis algorithm without lattice bias

(2009) W Tang et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

How a century of ammonia synthesis changed the world

(2008) Jan Willem Erisman et al.   Nature Geoscience