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

Perspective: On the active site model in computational catalyst screening

(2017) Karsten Reuter et al.   JOURNAL OF CHEMICAL PHYSICS

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

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

Conversion of Dinitrogen to Ammonia by FeN3-Embedded Graphene

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

Insight into the Iron–Molybdenum Cofactor of Nitrogenase from Synthetic Iron Complexes with Sulfur, Carbon, and Hydride Ligands

(2016) Ilija Čorić et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

An Fe-N2 Complex That Generates Hydrazine and Ammonia via Fe═NNH2: Demonstrating a Hybrid Distal-to-Alternating Pathway for N2 Reduction

(2016) Jonathan Rittle et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Homogeneously dispersed multimetal oxygen-evolving catalysts

(2016) B. Zhang et al.   SCIENCE

Theoretical Investigation on the Role of the Central Carbon Atom and Close Protein Environment on the Nitrogen Reduction in Mo Nitrogenase

(2016) Li Rao et al.   ACS Catalysis

Mechanistic Insights into Propene Epoxidation with O2–H2O Mixture on Au7/α-Al2O3: A Hydroproxyl Pathway from ab Initio Molecular Dynamics Simulations

(2016) Jin-Cheng Liu et al.   ACS Catalysis

Dinitrogen Binding and Cleavage by Multinuclear Iron Complexes

(2015) Sean F. McWilliams et al.   ACCOUNTS OF CHEMICAL RESEARCH

CatMAP: A Software Package for Descriptor-Based Microkinetic Mapping of Catalytic Trends

(2015) Andrew J. Medford et al.   CATALYSIS LETTERS

A review of the existing and alternative methods for greener nitrogen fixation

(2015) N. Cherkasov et al.   CHEMICAL ENGINEERING AND PROCESSING

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

(2015) Joseph H. Montoya et al.   ChemSusChem

From the Sabatier principle to a predictive theory of transition-metal heterogeneous catalysis

(2015) Andrew J. Medford et al.   JOURNAL OF CATALYSIS

The Mechanism of Industrial Ammonia Synthesis Revisited: Calculations of the Role of the Associative Mechanism

(2015) Anna L. Garden et al.   Journal of Physical Chemistry C

Characterization of an Fe≡N–NH2 Intermediate Relevant to Catalytic N2 Reduction to NH3

(2015) John S. Anderson et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Experimental evidence for glycolaldehyde and ethylene glycol formation by surface hydrogenation of CO molecules under dense molecular cloud conditions

(2015) G. Fedoseev et al.   MONTHLY NOTICES OF THE ROYAL ASTRONOMICAL SOCIETY

Binding of dinitrogen to an iron–sulfur–carbon site

(2015) Ilija Čorić et al.   NATURE

Enabling electrochemical reduction of nitrogen to ammonia at ambient conditions through rational catalyst design

(2015) Younes Abghoui et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Electroreduction of N2 to Ammonia at Ambient Conditions on Mononitrides of Zr, Nb, Cr, and V: A DFT Guide for Experiments

(2015) Younes Abghoui et al.   ACS Catalysis

Exploring the limits: A low-pressure, low-temperature Haber–Bosch process

(2014) Aleksandra Vojvodic et al.   CHEMICAL PHYSICS LETTERS

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

Alkali Metal Control over N–N Cleavage in Iron Complexes

(2014) Katarzyna Grubel et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Assessing the reliability of calculated catalytic ammonia synthesis rates

(2014) A. J. Medford et al.   SCIENCE

The critical role of water at the gold-titania interface in catalytic CO oxidation

(2014) J. Saavedra et al.   SCIENCE

Single-Atom Catalysts: A New Frontier in Heterogeneous Catalysis

(2013) Xiao-Feng Yang et al.   ACCOUNTS OF CHEMICAL RESEARCH

Catalytic Reduction of N2 to NH3 by an Fe–N2 Complex Featuring a C-Atom Anchor

(2013) Sidney E. Creutz et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Catalytic conversion of nitrogen to ammonia by an iron model complex

(2013) John S. Anderson et al.   NATURE

A Water-Promoted Mechanism of Alcohol Oxidation on a Au(111) Surface: Understanding the Catalytic Behavior of Bulk Gold

(2013) Chun-Ran Chang et al.   ACS Catalysis

CO and CO2 Hydrogenation to Methanol Calculated Using the BEEF-vdW Functional

(2012) Felix Studt et al.   CATALYSIS LETTERS

Cooperativity Between Low-Valent Iron and Potassium Promoters in Dinitrogen Fixation

(2012) Travis M. Figg et al.   INORGANIC CHEMISTRY

Ammonia synthesis using a stable electride as an electron donor and reversible hydrogen store

(2012) Masaaki Kitano et al.   Nature Chemistry

The Active Site of Methanol Synthesis over Cu/ZnO/Al2O3 Industrial Catalysts

(2012) M. Behrens et al.   SCIENCE

Single-atom catalysis of CO oxidation using Pt1/FeO x

(2011) Botao Qiao et al.   Nature Chemistry

A theoretical evaluation of possible transition metal electro-catalysts for N2reduction

(2011) Egill Skúlason et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

N2 Reduction and Hydrogenation to Ammonia by a Molecular Iron-Potassium Complex

(2011) M. M. Rodriguez et al.   SCIENCE

Metal–dioxygen and metal–dinitrogen complexes: where are the electrons?

(2010) Patrick L. Holland   DALTON TRANSACTIONS

Theoretical investigations of the catalytic role of water in propene epoxidation on gold nanoclusters: A hydroperoxyl-mediated pathway

(2010) Chun-Ran Chang et al.   Nano Research

Increased Silver Activity for Direct Propylene Epoxidation via Subnanometer Size Effects

(2010) Y. Lei et al.   SCIENCE

Reactions at Surfaces: From Atoms to Complexity (Nobel Lecture)

(2008) Gerhard Ertl   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION