In-Silico Screening the Nitrogen Reduction Reaction on Single-Atom Electrocatalysts Anchored on MoS2

Bioinspired Activation of N 2 on Asymmetrical Coordinated Fe grafted 1T MoS 2 at Room Temperature

(2021) Jiaojiao Guo et al.   CHINESE JOURNAL OF CHEMISTRY

The Crucial Role of Charge Accumulation and Spin Polarization in Activating Carbon-Based Catalysts for Electrocatalytic Nitrogen Reduction

(2020) Yuanyuan Yang et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Fe doping promoted electrocatalytic N2 reduction reaction of 2H MoS2

(2020) Jiaojiao Guo et al.   CHINESE CHEMICAL LETTERS

Fe Single Atom on MoS2 Nanosheets for N2 Electroreduction into Ammonia

(2020) Hongyang Su et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Vacancy-enabled N2 activation for ammonia synthesis on an Ni-loaded catalyst

(2020) Tian-Nan Ye et al.   NATURE

Elucidating Mechanistic Origin of the Catalytic Activity of the Fe(111) Surface and Nanoclusters toward the Electrochemical Nitrogen Reduction Reaction

(2020) Arunendu Das et al.   Journal of Physical Chemistry C

Stability of heterogeneous single-atom catalysts: a scaling law mapping thermodynamics to kinetics

(2020) Ya-Qiong Su et al.   npj Computational Materials

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

(2019) Wanghui Zhao et al.   ACS Catalysis

N2 reduction using single transition-metal atom supported on defective WS2 monolayer as promising catalysts: A DFT study

(2019) Xinguo Ma et al.   APPLIED SURFACE SCIENCE

Strategies Toward Selective Electrochemical Ammonia Synthesis

(2019) Aayush R. Singh et al.   ACS Catalysis

Nitrogen-coordinated single Fe sites for efficient electrocatalytic N2 fixation in neutral media

(2019) Fang Lü et al.   Nano Energy

Electrochemical Reduction of N2 into NH3 by Donor–Acceptor Couples of Ni and Au Nanoparticles with a 67.8% Faradaic Efficiency

(2019) Zhong-Hua Xue et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

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

(2019) Tong Yang et al.   Nano Energy

Implicit self-consistent electrolyte model in plane-wave density-functional theory

(2019) Kiran Mathew et al.   JOURNAL OF CHEMICAL PHYSICS

Electrifying the Haber–Bosch

(2019) Marcal Capdevila-Cortada   Nature Catalysis

Electrochemical Ammonia Synthesis via Nitrogen Reduction Reaction on a MoS2 Catalyst: Theoretical and Experimental Studies

(2018) Ling Zhang et al.   ADVANCED MATERIALS

Reaction Mechanism and Kinetics for Ammonia Synthesis on the Fe(111) Surface

(2018) Jin Qian et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Ammonia Synthesis from Electrocatalytic N2 Reduction under Ambient Conditions by Fe2 O3 Nanorods

(2018) Xiaojiao Xiang et al.   ChemCatChem

Optimizing edges and defects of supported MoS2 catalysts for hydrogen evolution via an external electric field

(2018) Faling Ling et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

QM-Mechanism-Based Hierarchical High-Throughput in Silico Screening Catalyst Design for Ammonia Synthesis

(2018) Qi An et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Comparison of Implicit and Explicit Solvent Models for the Calculation of Solvation Free Energy in Organic Solvents

(2017) Jin Zhang et al.   Journal of Chemical Theory and Computation

Hydrogen Evolution Reaction Catalyzed by Transition-Metal Nitrides

(2017) Younes Abghoui et al.   Journal of Physical Chemistry C

Electrochemical reduction of aqueous nitrogen (N2) at a low overpotential on (110)-oriented Mo nanofilm

(2017) Dashuai Yang et al.   Journal of Materials Chemistry A

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

(2016) Di Bao et al.   ADVANCED MATERIALS

Thermodynamics of an Electrocyclic Ring-Closure Reaction on Au(111)

(2016) Jonas Björk   Journal of Physical Chemistry C

Catalytic Reduction of Dinitrogen to Ammonia by Use of Molybdenum–Nitride Complexes Bearing a Tridentate Triphosphine as Catalysts

(2015) Kazuya Arashiba et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Enabling electrochemical reduction of nitrogen to ammonia at ambient conditions through rational catalyst design

(2015) Younes Abghoui et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Effect of the damping function in dispersion corrected density functional theory

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

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 molybdenum complex bearing PNP-type pincer ligands leads to the catalytic reduction of dinitrogen into ammonia

(2010) Kazuya Arashiba et al.   Nature Chemistry

How a century of ammonia synthesis changed the world

(2008) Jan Willem Erisman et al.   Nature Geoscience