Theoretical insights into bimetallic atoms supported on PC6 as highly efficient electrocatalysts for N2 electroreduction to NH3

Theoretical study on double-atom catalysts supported with graphene for electroreduction of nitrogen into ammonia

(2020) Weijie Yang et al.   ELECTROCHIMICA ACTA

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

Co-doped graphene edge for enhanced N2-to-NH3 conversion

(2020) Zengxi Wei et al.   Journal of Energy Chemistry

Recent Advances and Challenges of Electrocatalytic N2 Reduction to Ammonia

(2020) Geletu Qing et al.   CHEMICAL REVIEWS

Feasibility of N 2 Reduction on the V Anchored 1T−MoS 2 Monolayer: A Density Functional Theory Study

(2020) Lei Yang et al.   CHEMPHYSCHEM

Bimetallic supported on graphene as an efficient electrocatalyst for nitrogen fixation: the search of the optimal coordination atoms

(2020) Riming Hu et al.   ChemSusChem

Theoretical Investigation of Single and Double Transition Metals Anchored on Graphyne Monolayer for Nitrogen Reduction Reaction

(2020) Lakshitha Jasin Arachchige et al.   Journal of Physical Chemistry C

Modulating single‐atom Pd sites with Cu for enhanced ambient ammonia electrosynthesis

(2020) Lili Han et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

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

Two-Dimensional PC6 with Direct Band Gap and Anisotropic Carrier Mobility

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

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

(2019) Mengfan Wang et al.   Nature Communications

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

(2019) Wanghui Zhao et al.   ACS Catalysis

Single-Boron Catalysts for Nitrogen Reduction Reaction

(2019) Chuangwei Liu et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

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

Computational Evaluation of Electrocatalytic Nitrogen Reduction on TM Single-, Double-, and Triple-Atom Catalysts (TM = Mn, Fe, Co, Ni) Based on Graphdiyne Monolayers

(2019) Dongwei Ma et al.   Journal of Physical Chemistry C

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

Strategies to break linear scaling relationships

(2019) Javier Pérez-Ramírez et al.   Nature Catalysis

Adsorption and catalytic activation of N2 molecule on iron dimer supported by different two-dimensional carbon-based substrates: A computational study

(2019) Fan He et al.   APPLIED SURFACE SCIENCE

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

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

Holey graphitic carbon nitride (g-CN) supported bifunctional single atom electrocatalysts for highly efficient overall water splitting

(2019) Xingshuai Lv et al.   APPLIED CATALYSIS B-ENVIRONMENTAL

Synergetic interaction between neighbouring platinum monomers in CO2 hydrogenation

(2018) Hongliang Li et al.   Nature Nanotechnology

Beyond fossil fuel–driven nitrogen transformations

(2018) Jingguang G. Chen et al.   SCIENCE

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

(2018) Changhyeok Choi et al.   ACS Catalysis

A Review of Electrocatalytic Reduction of Dinitrogen to Ammonia under Ambient Conditions

(2018) Xiaoyang Cui et al.   Advanced Energy Materials

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

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

Atomically Dispersed Molybdenum Catalysts for Efficient Ambient Nitrogen Fixation

(2018) Lili Han et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Nitrogen Fixation by Ru Single-Atom Electrocatalytic Reduction

(2018) Hengcong Tao et al.   Chem

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

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

(2015) Joseph H. Montoya et al.   ChemSusChem

Nitrogen-fixation catalyst based on graphene: every part counts

(2014) Yuan-Qi Le et al.   CHEMICAL COMMUNICATIONS

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

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

Review of electrochemical ammonia production technologies and materials

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

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

How a century of ammonia synthesis changed the world

(2008) Jan Willem Erisman et al.   Nature Geoscience