Transformations of Organic Molecules over Metal Surfaces: Insights from Computational Catalysis

Theoretical investigation of the reaction mechanism of the hydrodeoxygenation of guaiacol over a Ru(0 0 0 1) model surface

(2015) Jianmin Lu et al.   JOURNAL OF CATALYSIS

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

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

Tuning the acid–metal balance in Pd/ and Pt/zeolite catalysts for the hydroalkylation of m-cresol

(2015) Felipe Anaya et al.   JOURNAL OF CATALYSIS

Effect of Palladium Surface Structure on the Hydrodeoxygenation of Propanoic Acid: Identification of Active Sites

(2015) Sina Behtash et al.   Journal of Physical Chemistry C

Introducing structural sensitivity into adsorption–energy scaling relations by means of coordination numbers

(2015) Federico Calle-Vallejo et al.   Nature Chemistry

Size-dependent properties of transition metal clusters: from molecules to crystals and surfaces – computational studies with the program ParaGauss

(2015) Thomas M. Soini et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

C–O cleavage of aromatic oxygenates over ruthenium catalysts. A computational study of reactions at step sites

(2015) Cheng-chau Chiu et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Spectroscopic characterization of C 2 H x intermediates in the dissociation of vinyl iodide on Pt(111)

(2015) Yuan Ren et al.   SURFACE SCIENCE

Identification of surface intermediates during ethylidyne formation on Pt(111) by calculation of infrared intensities and deuterium isotope shifts

(2015) Zhi-Jian Zhao et al.   SURFACE SCIENCE

Possibility of designing catalysts beyond the traditional volcano curve: a theoretical framework for multi-phase surfaces

(2015) Ziyun Wang et al.   Chemical Science

Theoretical Investigation of the Reaction Mechanism of the Guaiacol Hydrogenation over a Pt(111) Catalyst

(2015) Jianmin Lu et al.   ACS Catalysis

Simultaneous Monitoring of Surface and Gas Phase Species during Hydrogenation of Acetylene over Pt(111) by Polarization-Dependent Infrared Spectroscopy

(2015) Joel D. Krooswyk et al.   ACS Catalysis

Experimental and Theoretical Insights into the Hydrogen-Efficient Direct Hydrodeoxygenation Mechanism of Phenol over Ru/TiO2

(2015) Ryan C. Nelson et al.   ACS Catalysis

Different Product Distributions and Mechanistic Aspects of the Hydrodeoxygenation of m-Cresol over Platinum and Ruthenium Catalysts

(2015) Qiaohua Tan et al.   ACS Catalysis

Role of Dissociation of Phenol in Its Selective Hydrogenation on Pt(111) and Pd(111)

(2015) Gaofeng Li et al.   ACS Catalysis

Heterogeneous Catalyst Deactivation and Regeneration: A Review

(2015) Morris Argyle et al.   Catalysts

Heterogeneous catalysis for sustainable biodiesel production via esterification and transesterification

(2014) Adam F. Lee et al.   CHEMICAL SOCIETY REVIEWS

Guaiacol Hydrodeoxygenation Mechanism on Pt(111): Insights from Density Functional Theory and Linear Free Energy Relations

(2014) Kyungtae Lee et al.   ChemSusChem

Conversion of Guaiacol on Noble Metal Catalysts: Reaction Performance and Deactivation Studies

(2014) Danni Gao et al.   INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH

Theoretical and kinetic assessment of the mechanism of ethane hydrogenolysis on metal surfaces saturated with chemisorbed hydrogen

(2014) David W. Flaherty et al.   JOURNAL OF CATALYSIS

First-Principles Study of Phenol Hydrogenation on Pt and Ni Catalysts in Aqueous Phase

(2014) Yeohoon Yoon et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Hydrodeoxygenation of Guaiacol over Ru(0001): A DFT Study

(2014) Cheng-chau Chiu et al.   ACS Catalysis

Phenol Deoxygenation Mechanisms on Fe(110) and Pd(111)

(2014) Alyssa J. R. Hensley et al.   ACS Catalysis

Conversion of Guaiacol over Supported Ru Catalysts

(2013) Sunya Boonyasuwat et al.   CATALYSIS LETTERS

Formation of Propane in the Aqueous-Phase Processing of 1-Propanol over Platinum: A DFT Study

(2013) Cheng-chau Chiu et al.   ChemCatChem

Hydrodeoxygenation of Guaiacol over Carbon-Supported Metal Catalysts

(2013) Jie Chang et al.   ChemCatChem

Conversion of Biomass into Chemicals over Metal Catalysts

(2013) Michèle Besson et al.   CHEMICAL REVIEWS

Understanding the role of TiO2crystal structure on the enhanced activity and stability of Ru/TiO2catalysts for the conversion of lignin-derived oxygenates

(2013) Taiwo Omotoso et al.   GREEN CHEMISTRY

Formation of n-hexane from methylcyclopentane via a metallacyclobutane intermediate at step sites of Pt surfaces: Mechanism from first-principles calculations

(2013) Zhi-Jian Zhao et al.   JOURNAL OF CATALYSIS

Carbon-supported bimetallic Pd–Fe catalysts for vapor-phase hydrodeoxygenation of guaiacol

(2013) Junming Sun et al.   JOURNAL OF CATALYSIS

Mechanisms of selective cleavage of C–O bonds in di-aryl ethers in aqueous phase

(2013) Jiayue He et al.   JOURNAL OF CATALYSIS

Mechanisms of catalytic cleavage of benzyl phenyl ether in aqueous and apolar phases

(2013) Jiayue He et al.   JOURNAL OF CATALYSIS

Selective conversion of m-cresol to toluene over bimetallic Ni–Fe catalysts

(2013) Lei Nie et al.   JOURNAL OF MOLECULAR CATALYSIS A-CHEMICAL

The Role of Reducible Oxide–Metal Cluster Charge Transfer in Catalytic Processes: New Insights on the Catalytic Mechanism of CO Oxidation on Au/TiO2 from ab Initio Molecular Dynamics

(2013) Yang-Gang Wang et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Catalysis from First Principles: Towards Accounting for the Effects of Nanostructuring

(2013) Sergey M. Kozlov et al.   TOPICS IN CATALYSIS

Decomposition of Ethanol Over Ru(0001): A DFT Study

(2013) Cheng-chau Chiu et al.   TOPICS IN CATALYSIS

Activity and Selectivity Trends in Synthesis Gas Conversion to Higher Alcohols

(2013) Andrew J. Medford et al.   TOPICS IN CATALYSIS

Formation of CO2 and Ethane from Propionyl over Platinum: A Density Functional Theory Study

(2013) Duygu Basaran et al.   ACS Catalysis

Ring-Opening Reactions of Methylcyclopentane over Metal Catalysts, M = Pt, Rh, Ir, and Pd: A Mechanistic Study from First-Principles Calculations

(2013) Zhi-Jian Zhao et al.   ACS Catalysis

Screening of Catalysts for Hydrodeoxygenation of Phenol as a Model Compound for Bio-oil

(2013) Peter M. Mortensen et al.   ACS Catalysis

Linear Energy Relations As Predictive Tools for Polyalcohol Catalytic Reactivity

(2013) Jérémie Zaffran et al.   ACS Catalysis

Selective Hydrodeoxygenation of Guaiacol Catalyzed by Platinum Supported on Magnesium Oxide

(2012) Tarit Nimmanwudipong et al.   CATALYSIS LETTERS

New Challenges in Heterogeneous Catalysis for the 21st Century

(2012) Francisco Zaera   CATALYSIS LETTERS

The past, present and future of heterogeneous catalysis

(2012) Ioana Fechete et al.   CATALYSIS TODAY

A perspective on the modeling of biomass processing

(2012) Na Guo et al.   Energy & Environmental Science

Comment on “Towards understanding the bifunctional hydrodeoxygenation and aqueous phase reforming of glycerol” [J. Catal. 269 (2010) 411–420]

(2012) Duygu Basaran et al.   JOURNAL OF CATALYSIS

Theoretical Investigation of the Reaction Mechanism of the Decarboxylation and Decarbonylation of Propanoic Acid on Pd(111) Model Surfaces

(2012) Jianmin Lu et al.   Journal of Physical Chemistry C

Identification at the Single Molecule Level of C2Hx Moieties Derived from Acetylene on the Pt(111) Surface

(2012) Tomonari Okada et al.   Journal of Physical Chemistry C

Energetics of Oxygen Adatoms, Hydroxyl Species and Water Dissociation on Pt(111)

(2012) Eric M. Karp et al.   Journal of Physical Chemistry C

Early stages of water/hydroxyl phase generation at transition metal surfaces – synergetic adsorption and O–H bond dissociation assistance

(2012) Carine Michel et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Density Functional Theory Study of Selectivity Considerations for C–C Versus C–O Bond Scission in Glycerol Decomposition on Pt(111)

(2012) Bin Liu et al.   TOPICS IN CATALYSIS

Theoretical study on the leaching of palladium in a CO atmosphere

(2012) Chun-Ran Chang et al.   Catalysis Science & Technology

First-principles kinetic modeling in heterogeneous catalysis: an industrial perspective on best-practice, gaps and needs

(2012) Maarten K. Sabbe et al.   Catalysis Science & Technology

Guaiacol derivatives and inhibiting species adsorption over MoS2 and CoMoS catalysts under HDO conditions: A DFT study

(2011) Michael Badawi et al.   CATALYSIS COMMUNICATIONS

Transformations of biomass-derived platform molecules: from high added-value chemicals to fuels via aqueous-phase processing

(2011) Juan Carlos Serrano-Ruiz et al.   CHEMICAL SOCIETY REVIEWS

Aqueous-phase hydrodeoxygenation of bio-derived phenols to cycloalkanes

(2011) Chen Zhao et al.   JOURNAL OF CATALYSIS

Ethylene conversion to ethylidyne on Pd(111) and Pt(111): A first-principles-based kinetic Monte Carlo study

(2011) Hristiyan A. Aleksandrov et al.   JOURNAL OF CATALYSIS

Tuning the selectivity for ring-opening reactions of methylcyclopentane over Pt catalysts: A mechanistic study from first-principles calculations

(2011) Zhi-Jian Zhao et al.   JOURNAL OF CATALYSIS

DFT Studies of Palladium Model Catalysts: Structure and Size Effects

(2011) Ilya V. Yudanov et al.   JOURNAL OF CLUSTER SCIENCE

Decomposition of ethylene on transition metal surfaces M(111). A comparative DFT study of model reactions for M=Pd, Pt, Rh, Ni

(2011) Duygu Basaran et al.   JOURNAL OF MOLECULAR CATALYSIS A-CHEMICAL

Decomposition Pathways of Glycerol via C–H, O–H, and C–C Bond Scission on Pt(111): A Density Functional Theory Study

(2011) Bin Liu et al.   Journal of Physical Chemistry C

DFT study of propane dehydrogenation on Pt catalyst: effects of step sites

(2011) Ming-Lei Yang et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Gas-phase propene epoxidation over coinage metal catalysts

(2011) Jiahui Huang et al.   RESEARCH ON CHEMICAL INTERMEDIATES

Understanding and Controlling Reactivity of Unsaturated Oxygenates and Polyols on Metal Catalysts

(2011) J. Will Medlin   ACS Catalysis

The Catalytic Valorization of Lignin for the Production of Renewable Chemicals

(2010) Joseph Zakzeski et al.   CHEMICAL REVIEWS

Catalytic conversion of biomass to biofuels

(2010) David Martin Alonso et al.   GREEN CHEMISTRY

Microkinetic Modeling and Reduced Rate Expressions of Ethylene Hydrogenation and Ethane Hydrogenolysis on Platinum

(2010) M. Salciccioli et al.   INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH

Towards understanding the bifunctional hydrodeoxygenation and aqueous phase reforming of glycerol

(2010) A. Wawrzetz et al.   JOURNAL OF CATALYSIS

Transformations of Ethylene on the Pd(111) Surface: A Density Functional Study

(2010) Zhao-Xu Chen et al.   Journal of Physical Chemistry C

Ethylidyne Formation from Ethylene over Pt(111): A Mechanistic Study from First-Principle Calculations

(2010) Zhi-Jian Zhao et al.   Journal of Physical Chemistry C

Hydrogenation of Ethylene and Dehydrogenation and Hydrogenolysis of Ethane on Pt(111) and Pt(211): A Density Functional Theory Study

(2010) Ying Chen et al.   Journal of Physical Chemistry C

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

Self Blocking of CO Dissociation on a Stepped Ruthenium Surface

(2010) S. B. Vendelbo et al.   TOPICS IN CATALYSIS

Molecular engineering approach in the selection of catalytic strategies for upgrading of biofuels

(2009) Daniel E. Resasco et al.   AICHE JOURNAL

Activation of dihydrogen on supported and unsupported silver catalysts

(2009) J. Hohmeyer et al.   JOURNAL OF CATALYSIS

Ethylene Conversion to Ethylidyne over Pd(111): Revisiting the Mechanism with First-Principles Calculations

(2009) Lyudmila V. Moskaleva et al.   Journal of Physical Chemistry C

Ethylidyne Formation from Ethylene over Pd(111): Alternative Routes from a Density Functional Study

(2009) Lyudmila V. Moskaleva et al.   Journal of Physical Chemistry C

The Kinetics of Ethylidyne Formation from Ethylene on Pd(111)

(2009) D. Stacchiola et al.   Journal of Physical Chemistry C

Mechanism of Selective Hydrogenation of α,β-Unsaturated Aldehydes on Silver Catalysts: A Density Functional Study

(2009) Kok Hwa Lim et al.   Journal of Physical Chemistry C

Mechanism of Ethanol Reforming: Theoretical Foundations

(2009) Jeng-Han Wang et al.   Journal of Physical Chemistry C

Direct versus Hydrogen-Assisted CO Dissociation

(2009) Sharan Shetty et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Modeling Ethanol Decomposition on Transition Metals: A Combined Application of Scaling and Brønsted−Evans−Polanyi Relations

(2009) P. Ferrin et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Advancing the Frontiers in Nanocatalysis, Biointerfaces, and Renewable Energy Conversion by Innovations of Surface Techniques

(2009) Gabor A. Somorjai et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Catalytic epoxidation of propene with H2O–O2reactants on Au/TiO2

(2008) Manuel Ojeda et al.   CHEMICAL COMMUNICATIONS

Unraveling molecular transformations on surfaces: a critical comparison of oxidation reactions on coinage metals

(2008) Xiaoying Liu et al.   CHEMICAL SOCIETY REVIEWS

Acrolein hydrogenation on PdPt powder catalysts prepared by colloid synthesis

(2008) N. Győrffy et al.   JOURNAL OF MOLECULAR CATALYSIS A-CHEMICAL

CO Dissociation on the Ru(112̅1) Surface

(2008) S. Shetty et al.   Journal of Physical Chemistry C

Hydrogen Activation on Silver:  A Computational Study on Surface and Subsurface Oxygen Species

(2008) Amjad B. Mohammad et al.   Journal of Physical Chemistry C

Mechanism of the Water Gas Shift Reaction on Pt:  First Principles, Experiments, and Microkinetic Modeling

(2008) Lars C. Grabow et al.   Journal of Physical Chemistry C

How the C−O Bond Breaks during Methanol Decomposition on Nanocrystallites of Palladium Catalysts

(2008) Ilya V. Yudanov et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY