On the Nature of Three-Atom Metal Cluster Catalysis for N2 Reduction to Ammonia

Unique Catalytic Mechanism for Ru-Loaded Ternary Intermetallic Electrides for Ammonia Synthesis

(2022) Yutong Gong et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Computational Prediction of Graphdiyne-Supported Three-Atom Single-Cluster Catalysts

(2022) Jin-Cheng Liu et al.   CCS Chemistry

Understanding and Modifying the Scaling Relations for Ammonia Synthesis on Dilute Metal Alloys: From Single-Atom Alloys to Dimer Alloys

(2022) Yining Zhang et al.   ACS Catalysis

Tuning the performance of nitrogen reduction reaction by balancing the reactivity of N2 and the desorption of NH3

(2021) Lijuan Niu et al.   Nano Research

Tetrahedral Pt10– Cluster with Unique Beta Aromaticity and Superatomic Feature in Mimicking Methane

(2021) Yuhan Jia et al.   Journal of Physical Chemistry Letters

Activation of N2 on Manganese Nitride-Supported Ni3 and Fe3 Clusters and Relevance to Ammonia Formation

(2021) Bin Liu et al.   Journal of Physical Chemistry Letters

Dinitrogen binding and activation at a molybdenum–iron–sulfur cluster

(2021) Alex McSkimming et al.   Nature Chemistry

Achieving industrial ammonia synthesis rates at near-ambient conditions through modified scaling relations on a confined dual site

(2021) Tao Wang et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

C2 Vacancy-Mediated N2 Activation over Ni-Loaded Rare-Earth Dicarbides for Ammonia Synthesis

(2021) Yiliguma et al.   ACS Catalysis

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

(2021) Vei Wang et al.   COMPUTER PHYSICS COMMUNICATIONS

Boosting Nitrogen Reduction Reaction via Electronic Coupling of Atomically Dispersed Bismuth with Titanium Nitride Nanorods

(2021) Zichao Xi et al.   Advanced Science

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

A Facile N≡N Bond Cleavage by the Trinuclear Metal Center in Vanadium Carbide Cluster Anions V3C4−

(2020) Zi-Yu Li et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Confined Fe–Cu Clusters as Sub‐Nanometer Reactors for Efficiently Regulating the Electrochemical Nitrogen Reduction Reaction

(2020) Xiaowei Wang et al.   ADVANCED MATERIALS

Plasma-Assisted Chain Reactions of Rh3+ Clusters with Dinitrogen: N≡N Bond Dissociation

(2020) Chaonan Cui et al.   Journal of Physical Chemistry Letters

Correlations between Density-Based Bond Orders and Orbital-Based Bond Energies for Chemical Bonding Analysis

(2019) Roderigh Y. Rohling et al.   Journal of Physical Chemistry C

Influence of Cobalt Crystal Structures on Activation of Nitrogen Molecule: A First-Principles Study

(2019) Bing-Yan Zhang et al.   Journal of Physical Chemistry C

Dinitrogen Fixation and Reduction by Ta3N3H0,1– Cluster Anions at Room Temperature: Hydrogen-Assisted Enhancement of Reactivity

(2019) Yue Zhao et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

New Mechanism for N2 Reduction: The Essential Role of Surface Hydrogenation

(2019) Chongyi Ling et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Complete cleavage of the N≡N triple bond by Ta2N+ via degenerate ligand exchange at ambient temperature: A perfect catalytic cycle

(2019) Caiyun Geng et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Boron Nitride Nanotubes for Ammonia Synthesis: Activation by Filling Transition Metals

(2019) Si Zhou et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Silver Atomic Quantum Clusters of Three Atoms for Cancer Therapy: Targeting Chromatin Compaction to Increase the Therapeutic Index of Chemotherapy

(2018) Vanesa Porto et al.   ADVANCED MATERIALS

Nitrogen fixation and reduction at boron

(2018) Marc-André Légaré et al.   SCIENCE

Beyond fossil fuel–driven nitrogen transformations

(2018) Jingguang G. Chen et al.   SCIENCE

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

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

Computational Design of Active Site Structures with Improved Transition-State Scaling for Ammonia Synthesis

(2018) Aayush R. Singh et al.   ACS Catalysis

Observation of alkaline earth complexes M(CO)8 (M = Ca, Sr, or Ba) that mimic transition metals

(2018) Xuan Wu et al.   SCIENCE

Ta2+-mediated ammonia synthesis from N2 and H2 at ambient temperature

(2018) Caiyun Geng et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Surface Single-Cluster Catalyst for N2-to-NH3 Thermal Conversion

(2017) Xue-Lu Ma et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Confined Pyrolysis within Metal–Organic Frameworks To Form Uniform Ru3 Clusters for Efficient Oxidation of Alcohols

(2017) Shufang Ji et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Nitrogen reduction and functionalization by a multimetallic uranium nitride complex

(2017) Marta Falcone et al.   NATURE

A Robust and Efficient Pd3 Cluster Catalyst for the Suzuki Reaction and Its Odd Mechanism

(2017) Fangyu Fu et al.   ACS Catalysis

Thermodynamic Constraints in Using AuM (M = Fe, Co, Ni, and Mo) Alloys as N2 Dissociation Catalysts: Functionalizing a Plasmon-Active Metal

(2016) John Mark P. Martirez et al.   ACS Nano

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

(2016) Stefan Maintz et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Nitrogen Molecule Adsorption on Cationic Tantalum Clusters and Rhodium Clusters and Desorption from Their Nitride Clusters Studied by Thermal Desorption Spectrometry

(2016) Fumitaka Mafuné et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Conversion of Dinitrogen to Ammonia by FeN3-Embedded Graphene

(2016) Xiao-Fei Li et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Essential role of hydride ion in ruthenium-based ammonia synthesis catalysts

(2016) Masaaki Kitano et al.   Chemical Science

Catalysis by clusters with precise numbers of atoms

(2015) Eric C. Tyo et al.   Nature Nanotechnology

Mechanism of Nitrogen Fixation by Nitrogenase: The Next Stage

(2014) Brian M. Hoffman et al.   CHEMICAL REVIEWS

Challenges in reduction of dinitrogen by proton and electron transfer

(2014) Cornelis J. M. van der Ham et al.   CHEMICAL SOCIETY REVIEWS

Enhanced N2 Dissociation on Ru-Loaded Inorganic Electride

(2014) Navaratnarajah Kuganathan et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Effects ofd-band shape on the surface reactivity of transition-metal alloys

(2014) Hongliang Xin et al.   PHYSICAL REVIEW B

Mechanistic aspects of dinitrogen cleavage and hydrogenation to produce ammonia in catalysis and organometallic chemistry: relevance of metal hydride bonds and dihydrogen

(2013) Hong-Peng Jia et al.   CHEMICAL SOCIETY REVIEWS

N2 Activation by Neutral Ruthenium Clusters

(2013) Christian Kerpal et al.   Journal of Physical Chemistry C

Catalytic conversion of nitrogen to ammonia by an iron model complex

(2013) John S. Anderson et al.   NATURE

Comparative DFT study of N2 and no adsorption on vanadium clusters Vn (n = 2-13)

(2012) Guangfen Wu et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

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

(2011) Koichi Momma et al.   JOURNAL OF APPLIED CRYSTALLOGRAPHY

Accurate and efficient algorithm for Bader charge integration

(2011) Min Yu et al.   JOURNAL OF CHEMICAL PHYSICS

Density functional theory in surface chemistry and catalysis

(2011) J. K. Norskov et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Homogeneous iron complexes for the conversion of dinitrogen into ammonia and hydrazine

(2010) Nilay Hazari   CHEMICAL SOCIETY REVIEWS

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

Increased Silver Activity for Direct Propylene Epoxidation via Subnanometer Size Effects

(2010) Y. Lei et al.   SCIENCE

Brønsted−Evans−Polanyi Relation of Multistep Reactions and Volcano Curve in Heterogeneous Catalysis

(2008) Jun Cheng et al.   Journal of Physical Chemistry C