Understanding trends in C–H bond activation in heterogeneous catalysis

A radical rebound mechanism for the methane oxidation reaction promoted by the dicopper center of a pMMO enzyme: a computational perspective

(2016) Júlio C. S. Da Silva et al.   DALTON TRANSACTIONS

Correlation of Methane Activation and Oxide Catalyst Reducibility and Its Implications for Oxidative Coupling

(2016) Gaurav Kumar et al.   ACS Catalysis

On the role of the surface oxygen species during A–H (A = C, N, O) bond activation: a density functional theory study

(2015) Jong Suk Yoo et al.   CHEMICAL COMMUNICATIONS

Conversion of methane to methanol on copper-containing small-pore zeolites and zeotypes

(2015) M. J. Wulfers et al.   CHEMICAL COMMUNICATIONS

Predicting Promoter-Induced Bond Activation on Solid Catalysts Using Elementary Bond Orders

(2015) Charlie Tsai et al.   Journal of Physical Chemistry Letters

Mechanism of Oxidation of Ethane to Ethanol at Iron(IV)–Oxo Sites in Magnesium-Diluted Fe2(dobdc)

(2015) Pragya Verma et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Single-site trinuclear copper oxygen clusters in mordenite for selective conversion of methane to methanol

(2015) Sebastian Grundner et al.   Nature Communications

Methane activation on Fe- and FeO-embedded graphene and boron nitride sheet: role of atomic defects in catalytic activities

(2015) Sarawoot Impeng et al.   RSC Advances

Methane Activation by Heterogeneous Catalysis

(2014) Raimund Horn et al.   CATALYSIS LETTERS

Alkane activation on crystalline metal oxide surfaces

(2014) Jason F. Weaver et al.   CHEMICAL SOCIETY REVIEWS

Bond Energies of Molecular Fragments to Metal Surfaces Track Their Bond Energies to H Atoms

(2014) Eric M. Karp et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Oxidation of ethane to ethanol by N2O in a metal–organic framework with coordinatively unsaturated iron(II) sites

(2014) Dianne J. Xiao et al.   Nature Chemistry

Assessing the reliability of calculated catalytic ammonia synthesis rates

(2014) A. J. Medford et al.   SCIENCE

Pathways and kinetics of methane and ethane C–H bond cleavage on PdO(101)

(2013) Abbin Antony et al.   JOURNAL OF CHEMICAL PHYSICS

Methane Dissociation on Li-, Na-, K-, and Cu-Doped Flat and Stepped CaO(001)

(2013) XiaoYing Sun et al.   Journal of Physical Chemistry C

Consequences of Metal–Oxide Interconversion for C–H Bond Activation during CH4 Reactions on Pd Catalysts

(2013) Ya-Huei (Cathy) Chin et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Direct Catalytic Conversion of Methane to Methanol in an Aqueous Medium by using Copper-Promoted Fe-ZSM-5

(2012) Ceri Hammond et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Periodic trends of oxygen vacancy formation and C–H bond activation over transition metal-doped CeO2 (111) surfaces

(2012) Matthew D. Krcha et al.   JOURNAL OF CATALYSIS

C–H Bond Activation of Methane via σ–d Interaction on the IrO2(110) Surface: Density Functional Theory Study

(2012) Chia-Ching Wang et al.   Journal of Physical Chemistry C

Density functionals for surface science: Exchange-correlation model development with Bayesian error estimation

(2012) Jess Wellendorff et al.   PHYSICAL REVIEW B

Oxidative Dehydrogenation of Cyclohexane on Cobalt Oxide (Co3O4) Nanoparticles: The Effect of Particle Size on Activity and Selectivity

(2012) Eric C. Tyo et al.   ACS Catalysis

Chemistry with Methane: Concepts Rather than Recipes

(2011) Helmut Schwarz   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Dissociation of Methane on La2O3 Surfaces Doped with Cu, Mg, or Zn

(2011) Bo Li et al.   Journal of Physical Chemistry C

A [Cu2O]2+core in Cu-ZSM-5, the active site in the oxidation of methane to methanol

(2009) Julia S. Woertink et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Understanding the Reactivity of the Tetrahedrally Coordinated High-Valence d0Transition Metal Oxides toward the C−H Bond Activation of Alkanes:  A Cluster Model Study

(2008) Gang Fu et al.   JOURNAL OF PHYSICAL CHEMISTRY A