Related references
Note: Only part of the references are listed.Heterogeneous single-cluster catalysts (Mn3, Fe3, Co3, and Mo3) supported on nitrogen-doped graphene for robust electrochemical nitrogen reduction
Guokui Zheng et al.
JOURNAL OF ENERGY CHEMISTRY (2021)
First principle study of feasibility of dinitrogen reduction to ammonia on two-dimensional transition metal phthalocyanine monolayer
Shiqiang Liu et al.
APPLIED SURFACE SCIENCE (2020)
Isolated Boron Sites for Electroreduction of Dinitrogen to Ammonia
Xin Liu et al.
ACS CATALYSIS (2020)
Charge-regulated CO2 capture capacity of metal atom embedded graphyne: A first-principles study
Chaozheng He et al.
APPLIED SURFACE SCIENCE (2020)
Rational Catalyst Design for N2 Reduction under Ambient Conditions: Strategies toward Enhanced Conversion Efficiency
Lei Shi et al.
ACS CATALYSIS (2020)
First -principles study on the adsorption and diffusion properties of non-noble (Fe, Co, Ni and Cu) and noble (Ru, Rh, Pt and Pd) metal single atom on graphyne
Hui Shi et al.
CHEMICAL PHYSICS (2020)
Theoretical Investigation of Single and Double Transition Metals Anchored on Graphyne Monolayer for Nitrogen Reduction Reaction
Lakshitha Jasin Arachchige et al.
JOURNAL OF PHYSICAL CHEMISTRY C (2020)
A DFT screening of single transition atoms supported on MoS2 as highly efficient electrocatalysts for the nitrogen reduction reaction
Xingwu Zhai et al.
NANOSCALE (2020)
Graphdiyne coordinated transition metals as single-atom catalysts for nitrogen fixation
Zhen Feng et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2020)
Single vs double atom catalyst for N-2 activation in nitrogen reduction reaction: A DFT perspective
Yumin Qian et al.
ECOMAT (2020)
Effect of spin contamination error on surface catalytic reaction: NO reduction by core-shell catalysts
Kohei Tada et al.
MOLECULAR PHYSICS (2019)
Extent of Spin Contamination Errors in DFT/Plane-wave Calculation of Surfaces: A Case of Au Atom Aggregation on a MgO Surface
Kohei Tada et al.
MOLECULES (2019)
Transition Metal-dinitrogen Complex Embedded Graphene for Nitrogen Reduction Reaction
Yulu Yang et al.
CHEMCATCHEM (2019)
Cobalt-nitrogen-doped graphdiyne as an efficient bifunctional catalyst for oxygen reduction and hydrogen evolution reactions
Xin Wang et al.
CARBON (2019)
Spin contamination errors on spin-polarized density functional theory/plane-wave calculations for crystals of one-dimensional materials
Kohei Tada et al.
APPLIED PHYSICS EXPRESS (2019)
Computational Approach to Molecular Catalysis by 3d Transition Metals: Challenges and Opportunities
Konstantinos D. Vogiatzis et al.
CHEMICAL REVIEWS (2019)
Ultrathin Nanosheet of Graphdiyne-Supported Palladium Atom Catalyst for Efficient Hydrogen Production
Huidi Yu et al.
ISCIENCE (2019)
Single tungsten atom supported on N-doped graphyne as a high-performance electrocatalyst for nitrogen fixation under ambient conditions
Tianwei He et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2019)
Transition-Metal Single Atoms Anchored on Graphdiyne as High-Efficiency Electrocatalysts for Water Splitting and Oxygen Reduction
Tianwei He et al.
SMALL METHODS (2019)
Photocatalytic ammonia synthesis: Recent progress and future
Shuai Zhang et al.
ENERGYCHEM (2019)
A General Two-Step Strategy-Based High-Throughput Screening of Single Atom Catalysts for Nitrogen Fixation
Chongyi Ling et al.
SMALL METHODS (2019)
Strategies for computational design and discovery of two-dimensional transition-metal-free materials for electro-catalysis applications
Huilong Dong et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2019)
Conversion of dinitrogen to ammonia on Ru atoms supported on boron sheets: a DFT study
Chuangwei Liu et al.
JOURNAL OF MATERIALS CHEMISTRY A (2019)
Engineering the Coordination Environment of Single-Atom Platinum Anchored on Graphdiyne for Optimizing Electrocatalytic Hydrogen Evolution
Xue-Peng Yin et al.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2018)
Rational design of electrocatalysts and photo(electro) catalysts for nitrogen reduction to ammonia (NH3) under ambient conditions
Chunxian Guo et al.
ENERGY & ENVIRONMENTAL SCIENCE (2018)
Single Molybdenum Atom Anchored on N-Doped Carbon as a Promising Electrocatalyst for Nitrogen Reduction into Ammonia at Ambient Conditions
Chongyi Ling et al.
JOURNAL OF PHYSICAL CHEMISTRY C (2018)
A Spectroscopic Study on the Nitrogen Electrochemical Reduction Reaction on Gold and Platinum Surfaces
Yao Yao et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2018)
Aqueous electrocatalytic N-2 reduction under ambient conditions
Na Cao et al.
NANO RESEARCH (2018)
Advanced catalysts for sustainable hydrogen generation and storage via hydrogen evolution and carbon dioxide/nitrogen reduction reactions
Kai-Hua Liu et al.
PROGRESS IN MATERIALS SCIENCE (2018)
Nitrogen fixation and reduction at boron
Marc-Andre Legare et al.
SCIENCE (2018)
Anchoring zero valence single atoms of nickel and iron on graphdiyne for hydrogen evolution
Yurui Xue et al.
NATURE COMMUNICATIONS (2018)
Suppression of Hydrogen Evolution Reaction in Electrochemical N-2 Reduction Using Single-Atom Catalysts: A Computational Guideline
Changhyeok Choi et al.
ACS CATALYSIS (2018)
A Review of Electrocatalytic Reduction of Dinitrogen to Ammonia under Ambient Conditions
Xiaoyang Cui et al.
ADVANCED ENERGY MATERIALS (2018)
Copper Dimer Supported on a C2N Layer as an Efficient Electrocatalyst for CO2 Reduction Reaction: A Computational Study
Jia Zhao et al.
JOURNAL OF PHYSICAL CHEMISTRY C (2018)
Highly Efficient Ammonia Synthesis Electrocatalyst: Single Ru Atom on Naturally Nanoporous Carbon Materials
Yongyong Cao et al.
ADVANCED THEORY AND SIMULATIONS (2018)
Single Mo Atom Supported on Defective Boron Nitride Monolayer as an Efficient Electrocatalyst for Nitrogen Fixation: A Computational Study
Jingxiang Zhao et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2017)
Molecule-Level g-C3N4 Coordinated Transition Metals as a New Class of Electrocatalysts for Oxygen Electrode Reactions
Yao Zheng et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2017)
CO2 electroreduction performance of a single transition metal atom supported on porphyrin-like graphene: a computational study
Zhongxu Wang et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2017)
Precise tuning in platinum-nickel/ nickel sulfide interface nanowires for synergistic hydrogen evolution catalysis
Pengtang Wang et al.
NATURE COMMUNICATIONS (2017)
Metal-Organic Framework-Derived Non-Precious Metal Nanocatalysts for Oxygen Reduction Reaction
Shaofang Fu et al.
ADVANCED ENERGY MATERIALS (2017)
Single-Atom Electrocatalysts
Chengzhou Zhu et al.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2017)
Progress in the Electrochemical Synthesis of Ammonia
V. Kyriakou et al.
CATALYSIS TODAY (2017)
Magnetic coupling between 3d transition metal adatoms on graphene supported by metallic substrates
Remi Petuya et al.
CARBON (2017)
Tuning Nanowires and Nanotubes for Efficient Fuel-Cell Electrocatalysis
Wei Wang et al.
ADVANCED MATERIALS (2016)
Highly efficient nonprecious metal catalysts towards oxygen reduction reaction based on three-dimensional porous carbon nanostructures
Chengzhou Zhu et al.
CHEMICAL SOCIETY REVIEWS (2016)
Perspective: Kohn-Sham density functional theory descending a staircase
Haoyu S. Yu et al.
JOURNAL OF CHEMICAL PHYSICS (2016)
LOBSTER: A Tool to Extract Chemical Bonding from Plane-Wave Based DFT
Stefan Maintz et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2016)
Implications of boron doping on electrocatalytic activities of graphyne and graphdiyne families: a first principles study
Bikram Kumar Das et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2016)
Self-catalyzed growth of Cu@graphdiyne core shell nanowires array for high efficient hydrogen evolution cathode
Yurui Xue et al.
NANO ENERGY (2016)
Graphyne as a promising substrate for the noble-metal single-atom catalysts
D. W. Ma et al.
CARBON (2015)
The Power of Single-Atom Catalysis
Suxia Liang et al.
CHEMCATCHEM (2015)
Noble metal-free hydrogen evolution catalysts for water splitting
Xiaoxin Zou et al.
CHEMICAL SOCIETY REVIEWS (2015)
Nanocrystalline Ni5P4: a hydrogen evolution electrocatalyst of exceptional efficiency in both alkaline and acidic media
A. B. Laursen et al.
ENERGY & ENVIRONMENTAL SCIENCE (2015)
Solution-phase epitaxial growth of noble metal nanostructures on dispersible single-layer molybdenum disulfide nanosheets
Xiao Huang et al.
NATURE COMMUNICATIONS (2013)
Interpretation and Quantification of Magnetic Interaction through Spin Topology
Satadal Paul et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2012)
The Sabatier Principle Illustrated by Catalytic H2O2 Decomposition on Metal Surfaces
Anders B. Laursen et al.
JOURNAL OF CHEMICAL EDUCATION (2011)
Crystal Orbital Hamilton Population (COHP) Analysis As Projected from Plane-Wave Basis Sets
Volker L. Deringer et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2011)
Electronic and Structural Distortions in Graphene Induced by Carbon Vacancies and Boron Doping
Ricardo Faccio et al.
JOURNAL OF PHYSICAL CHEMISTRY C (2010)
Chemical functionalization of pyridine-like and porphyrin-like nitrogen-doped carbon (CNx) nanotubes with transition metal (TM) atoms: a theoretical study
Yan Shang et al.
THEORETICAL CHEMISTRY ACCOUNTS (2010)
Approximately spin-projected geometry optimization method and its application to di-chromium systems
Yasutaka Kitagawa et al.
CHEMICAL PHYSICS LETTERS (2007)
Improved grid-based algorithm for Bader charge allocation
Edward Sanville et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2007)
A fast and robust algorithm for Bader decomposition of charge density
Graeme Henkelman et al.
COMPUTATIONAL MATERIALS SCIENCE (2006)
Quantum chemical studies of intermediates and reaction pathways in selected enzymes and catalytic synthetic systems
L Noodleman et al.
CHEMICAL REVIEWS (2004)
Origin of the overpotential for oxygen reduction at a fuel-cell cathode
JK Norskov et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2004)
Theoretical evidence for the singlet diradical character of square planar nickel complexes containing two ο-semiquinonato type ligands
V Bachler et al.
INORGANIC CHEMISTRY (2002)
Share Paper
