Mo-Doped Metal–Organic Frameworks for Efficient Nitrogen Reduction Reaction: A Density Functional Theory Study

PdFe Single‐Atom Alloy Metallene for N 2 Electroreduction

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Enantioselective synthesis of amino acids from ammonia

(2022) Mao-Lin Li et al.   Nature Catalysis

Experimental and DFT studies of flower-like Ni-doped Mo2C on carbon fiber paper: A highly efficient and robust HER electrocatalyst modulated by Ni(NO3)2 concentration

(2022) Lei Zhang et al.   Journal of Advanced Ceramics

Ultra-efficient N2 electroreduction achieved over a rhodium single-atom catalyst (Rh1/MnO2) in water-in-salt electrolyte

(2022) Peng Shen et al.   APPLIED CATALYSIS B-ENVIRONMENTAL

Efficient oxygen reduction reaction by a highly porous, nitrogen-doped carbon sphere electrocatalyst through space confinement effect in nanopores

(2021) Zheyang Mo et al.   Journal of Advanced Ceramics

VASPKIT: A user-friendly interface facilitating high-throughput computing and analysis using VASP code

(2021) Vei Wang et al.   COMPUTER PHYSICS COMMUNICATIONS

Unveiling the Synergy of O‐Vacancy and Heterostructure over MoO 3‐ x /MXene for N 2 Electroreduction to NH 3

(2021) Ke Chu et al.   Advanced Energy Materials

Amorphization engineered VSe2−x nanosheets with abundant Se-vacancies for enhanced N2 electroreduction

(2021) Yaojing Luo et al.   Journal of Materials Chemistry A

Interface hydrophobic tunnel engineering: A general strategy to boost electrochemical conversion of N2 to NH3

(2021) Cheng Du et al.   Nano Energy

Catalytic N2-to-NH3 (or -N2H4) Conversion by Well-Defined Molecular Coordination Complexes

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Metal–Organic Framework-Based Catalysts with Single Metal Sites

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A Roadmap to the Ammonia Economy

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Unsaturated p-Metal-Based Metal–Organic Frameworks for Selective Nitrogen Reduction under Ambient Conditions

(2020) Yang Fu et al.   ACS Applied Materials & Interfaces

MOF-74-M (M = Mn, Co, Ni, Zn, MnCo, MnNi, and MnZn) for Low-Temperature NH3-SCR and In Situ DRIFTS Study Reaction Mechanism

(2020) Shangzhi Xie et al.   ACS Applied Materials & Interfaces

Defect Chemistry in Heterogeneous Catalysis: Recognition, Understanding, and Utilization

(2020) Chao Xie et al.   ACS Catalysis

Mixed‐Metal MOF‐74 Templated Catalysts for Efficient Carbon Dioxide Capture and Methanation

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

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Structural and electronic properties of M-MOF-74 (M = Mg, Co or Mn)

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Heterogeneous Fe3 single-cluster catalyst for ammonia synthesis via an associative mechanism

(2018) Jin-Cheng Liu et al.   Nature Communications

Electrochemical Ammonia Synthesis and Ammonia Fuel Cells

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Closing CO2 Loop in Biogas Production: Recycling Ammonia As Fertilizer

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A spin transition mechanism for cooperative adsorption in metal–organic frameworks

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

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An Alkaline-Stable, Metal Hydroxide Mimicking Metal–Organic Framework for Efficient Electrocatalytic Oxygen Evolution

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Putting an ultrahigh concentration of amine groups into a metal–organic framework for CO2 capture at low pressures

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An ultra-tunable platform for molecular engineering of high-performance crystalline porous materials

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Carbonized Nanoscale Metal–Organic Frameworks as High Performance Electrocatalyst for Oxygen Reduction Reaction

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Challenges in reduction of dinitrogen by proton and electron transfer

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Drastic Enhancement of Catalytic Activity via Post-oxidation of a Porous MnIITriazolate Framework

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Metal-dioxidoterephthalate MOFs of the MOF-74 type: Microporous basic catalysts with well-defined active sites

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

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

M2(m-dobdc) (M = Mg, Mn, Fe, Co, Ni) Metal–Organic Frameworks Exhibiting Increased Charge Density and Enhanced H2 Binding at the Open Metal Sites

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Homogeneous Catalysis and Selectivity in Electrochemistry

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First-Principles Study of Microporous Magnets M-MOF-74 (M = Ni, Co, Fe, Mn): the Role of Metal Centers

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

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Selective adsorption of ethylene over ethane and propylene over propane in the metal–organic frameworks M2(dobdc) (M = Mg, Mn, Fe, Co, Ni, Zn)

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VESTA 3for three-dimensional visualization of crystal, volumetric and morphology data

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Effect of the damping function in dispersion corrected density functional theory

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

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

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A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu

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How a century of ammonia synthesis changed the world

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