DOE PAGES title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Activating Nitrogen for Electrochemical Ammonia Synthesis via an Electrified Transition-Metal Dichalcogenide Catalyst

Journal Article · · Journal of Physical Chemistry. C

Not Available

Sponsoring Organization:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
OSTI ID:
2340186
Journal Information:
Journal of Physical Chemistry. C, Journal Name: Journal of Physical Chemistry. C Journal Issue: 17 Vol. 128; ISSN 1932-7447
Publisher:
American Chemical SocietyCopyright Statement
Country of Publication:
United States
Language:
English

References (63)

Electrochemical Ammonia Synthesis via Nitrogen Reduction Reaction on a MoS 2 Catalyst: Theoretical and Experimental Studies journal May 2018
Activation of Molecular Nitrogen: Coordination, Cleavage and Functionalization of N2 Mediated By Metal Complexes journal September 2003
Boosted Electrocatalytic N 2 Reduction to NH 3 by Defect-Rich MoS 2 Nanoflower journal September 2018
Feasibility of N2 Reduction on the V Anchored 1T−MoS2 Monolayer: A Density Functional Theory Study journal May 2020
Biomimetic Nitrogen Fixation Catalyzed by Transition Metal Sulfide Surfaces in an Electrolytic Cell journal August 2019
Catalytic Processes to Accelerate Decarbonization in a Net‐Zero Carbon World journal November 2022
MoS2‐Based Catalysts for N2 Electroreduction to NH3 – An Overview of MoS2 Optimization Strategies journal October 2021
Catalytic Dinitrogen Fixation to Form Ammonia at Ambient Reaction Conditions Using Transition Metal-Dinitrogen Complexes journal May 2016
Atomistic modeling of electrocatalysis: Are we there yet? journal August 2020
Probing Sulfur Vacancies in CVD-Grown Monolayer MoS2 on SiO2/Si in the Temperature Range 750–900°C journal May 2023
Rational Design of Atomic Site Catalysts for Electrocatalytic Nitrogen Reduction Reaction: One Step Closer to Optimum Activity and Selectivity journal August 2022
Pathways of the Electrochemical Nitrogen Reduction Reaction: From Ammonia Synthesis to Metal-N2 Batteries journal August 2023
Vacancy-rich 1T-MoS2 monolayer confined to MoO3 matrix: An interface-engineered hybrid for efficiently electrocatalytic conversion of nitrogen to ammonia journal June 2021
Electrocatalytic Reduction of Nitrogen: From Haber-Bosch to Ammonia Artificial Leaf journal February 2019
Atomic-level insights into the activation of nitrogen via hydrogen-bond interaction toward nitrogen photofixation journal August 2021
Python Materials Genomics (pymatgen): A robust, open-source python library for materials analysis journal February 2013
The PseudoDojo: Training and grading a 85 element optimized norm-conserving pseudopotential table journal May 2018
Two-dimensional transition metal dichalcogenides for electrocatalytic nitrogen fixation to ammonia: Advances, challenges and perspectives. A mini review journal April 2021
Defected MoS2: An efficient electrochemical nitrogen reduction catalyst under mild conditions journal February 2021
Rethinking the Nitrogenase Mechanism: Activating the Active Site journal November 2019
Engineering strategies for boosting the nitrogen reduction reaction performance of MoS2-based electrocatalysts journal June 2022
JDFTx: Software for joint density-functional theory journal January 2017
Implicit Solvation Methods for Catalysis at Electrified Interfaces journal December 2021
Electrocatalytic Reduction of CO 2 to CO over Ag(110) and Cu(211) Modeled by Grand-Canonical Density Functional Theory journal October 2021
Reversible vs Standard Hydrogen Electrode Scale in Interfacial Electrochemistry from a Theoretician’s Atomistic Point of View journal June 2022
Adsorption Site Screening on a PGM-Free Electrocatalyst: Insights from Grand Canonical Density Functional Theory journal August 2023
Charge Mediated Semiconducting-to-Metallic Phase Transition in Molybdenum Disulfide Monolayer and Hydrogen Evolution Reaction in New 1T′ Phase journal June 2015
Enhanced N 2 -Fixation by Engineering the Edges of Two-Dimensional Transition-Metal Disulfides journal August 2019
Identification of Possible Pathways for C–C Bond Formation during Electrochemical Reduction of CO 2 : New Theoretical Insights from an Improved Electrochemical Model journal April 2016
Defects Engineered Monolayer MoS 2 for Improved Hydrogen Evolution Reaction journal January 2016
Coadsorption of NRR and HER Intermediates Determines the Performance of Ru-N4 toward Electrocatalytic N2 Reduction journal February 2022
Electrochemical CO2 Reduction over Metal-/Nitrogen-Doped Graphene Single-Atom Catalysts Modeled Using the Grand-Canonical Density Functional Theory journal August 2022
Electrochemical Ammonia Synthesis—The Selectivity Challenge journal December 2016
Suppression of Hydrogen Evolution Reaction in Electrochemical N 2 Reduction Using Single-Atom Catalysts: A Computational Guideline journal July 2018
Engineering Monolayer 1T-MoS 2 into a Bifunctional Electrocatalyst via Sonochemical Doping of Isolated Transition Metal Atoms journal June 2019
Two-Step Growth of Uniform Monolayer MoS 2 Nanosheets by Metal–Organic Chemical Vapor Deposition journal April 2021
How the Bioinspired Fe2Mo6S8 Chevrel Breaks Electrocatalytic Nitrogen Reduction Scaling Relations journal July 2022
Ferromagnetism of 1T′-MoS 2 Nanoribbons Stabilized by Edge Reconstruction and Its Periodic Variation on Nanoribbons Width journal October 2018
Tackling the Activity and Selectivity Challenges of Electrocatalysts toward the Nitrogen Reduction Reaction via Atomically Dispersed Biatom Catalysts journal February 2020
Origin of the Overpotential for Oxygen Reduction at a Fuel-Cell Cathode journal November 2004
Conducting MoS 2 Nanosheets as Catalysts for Hydrogen Evolution Reaction journal November 2013
Electrochemical generation of sulfur vacancies in the basal plane of MoS2 for hydrogen evolution journal April 2017
Activating and optimizing MoS2 basal planes for hydrogen evolution through the formation of strained sulphur vacancies journal November 2015
Stable and scalable 1T MoS2 with low temperature-coefficient of resistance journal August 2018
The intrinsic defect structure of exfoliated MoS2 single layers revealed by Scanning Tunneling Microscopy journal July 2016
Introducing DDEC6 atomic population analysis: part 1. Charge partitioning theory and methodology journal January 2016
Introducing DDEC6 atomic population analysis: part 2. Computed results for a wide range of periodic and nonperiodic materials journal January 2016
Introducing DDEC6 atomic population analysis: part 3. Comprehensive method to compute bond orders journal January 2017
Recent progress in electrocatalytic nitrogen reduction journal January 2019
How to explore ambient electrocatalytic nitrogen reduction reliably and insightfully journal January 2019
Highly boosted gas diffusion for enhanced electrocatalytic reduction of N 2 to NH 3 on 3D hollow Co–MoS 2 nanostructures journal January 2020
Self-organized growth of flower-like SnS 2 and forest-like ZnS nanoarrays on nickel foam for synergistic superiority in electrochemical ammonia synthesis journal January 2019
Life cycle energy use and greenhouse gas emissions of ammonia production from renewable resources and industrial by-products journal January 2020
Recent advancement in the electrocatalytic synthesis of ammonia journal January 2020
Quantification of defects engineered in single layer MoS2 journal January 2020
Theory of multiple proton–electron transfer reactions and its implications for electrocatalysis journal January 2013
A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu journal April 2010
The charge-asymmetric nonlocally determined local-electric (CANDLE) solvation model journal February 2015
Grand canonical electronic density-functional theory: Algorithms and applications to electrochemistry journal March 2017
Grand-canonical approach to density functional theory of electrocatalytic systems: Thermodynamics of solid-liquid interfaces at constant ion and electrode potentials journal January 2019
A simple method to calculate solution-phase free energies of charged species in computational electrocatalysis journal April 2021
The atomic simulation environment—a Python library for working with atoms journal June 2017
Optimized norm-conserving Vanderbilt pseudopotentials journal August 2013