C–O bond activation using ultralow loading of noble metal catalysts on moderately reducible oxides

Structural evolution of atomically dispersed Pt catalysts dictates reactivity

(2019) Leo DeRita et al.   NATURE MATERIALS

A Python Multiscale Thermochemistry Toolbox (pMuTT) for thermochemical and kinetic parameter estimation

(2019) Jonathan Lym et al.   COMPUTER PHYSICS COMMUNICATIONS

Structure Sensitivity of Acetylene Semi-Hydrogenation on Pt Single Atoms and Subnanometer Clusters

(2019) Chun-Te Kuo et al.   ACS Catalysis

Metal Catalysts for Heterogeneous Catalysis: From Single Atoms to Nanoclusters and Nanoparticles

(2018) Lichen Liu et al.   CHEMICAL REVIEWS

A Mechanistic Study of the Direct Hydrodeoxygenation of m-Cresol over WOx-decorated Pt/C Catalysts

(2018) Cong Wang et al.   ACS Catalysis

Identification of active sites on supported metal catalysts with carbon nanotube hydrogen highways

(2018) Nicholas M. Briggs et al.   Nature Communications

Single-atom catalyst: a rising star for green synthesis of fine chemicals

(2018) Leilei Zhang et al.   National Science Review

The atomic simulation environment—a Python library for working with atoms

(2017) Ask Hjorth Larsen et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Catalyst Architecture for Stable Single Atom Dispersion Enables Site-Specific Spectroscopic and Reactivity Measurements of CO Adsorbed to Pt Atoms, Oxidized Pt Clusters, and Metallic Pt Clusters on TiO2

(2017) Leo DeRita et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

MoS2 monolayer catalyst doped with isolated Co atoms for the hydrodeoxygenation reaction

(2017) Guoliang Liu et al.   Nature Chemistry

The H2 Pressure Dependence of Hydrodeoxygenation Selectivities for Furfural Over Pt/C Catalysts

(2016) Jing Luo et al.   CATALYSIS LETTERS

Acetic acid ketonization on tetragonal zirconia: Role of surface reduction

(2016) Sergio Tosoni et al.   JOURNAL OF CATALYSIS

Conjugation-Driven “Reverse Mars–van Krevelen”-Type Radical Mechanism for Low-Temperature C–O Bond Activation

(2016) Alexander V. Mironenko et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Thermally stable single-atom platinum-on-ceria catalysts via atom trapping

(2016) J. Jones et al.   SCIENCE

Mechanisms for High Selectivity in the Hydrodeoxygenation of 5-Hydroxymethylfurfural over PtCo Nanocrystals

(2016) Jing Luo et al.   ACS Catalysis

Role of the Support and Reaction Conditions on the Vapor-Phase Deoxygenation of m-Cresol over Pt/C and Pt/TiO2 Catalysts

(2016) Michael B. Griffin et al.   ACS Catalysis

Catalytic carbon dioxide hydrogenation to methane: A review of recent studies

(2016) Xiong Su et al.   Journal of Energy Chemistry

Identification of active sites in CO oxidation and water-gas shift over supported Pt catalysts

(2015) K. Ding et al.   SCIENCE

Mechanistic Insights into Metal Lewis Acid-Mediated Catalytic Transfer Hydrogenation of Furfural to 2-Methylfuran

(2015) Matthew J. Gilkey et al.   ACS Catalysis

Ketonization of Carboxylic Acids in Biomass Conversion over TiO2 and ZrO2 Surfaces: A DFT Perspective

(2014) Gianfranco Pacchioni   ACS Catalysis

Surface structures and thermodynamics of low-index of rutile, brookite and anatase – A comparative DFT study

(2013) Tobit R. Esch et al.   APPLIED SURFACE SCIENCE

Conversion of Guaiacol over Supported Ru Catalysts

(2013) Sunya Boonyasuwat et al.   CATALYSIS LETTERS

Atomically Dispersed Au–(OH)x Species Bound on Titania Catalyze the Low-Temperature Water-Gas Shift Reaction

(2013) Ming Yang et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Remarkable Performance of Ir1/FeOx Single-Atom Catalyst in Water Gas Shift Reaction

(2013) Jian Lin et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Control of Metal Nanocrystal Size Reveals Metal-Support Interface Role for Ceria Catalysts

(2013) M. Cargnello et al.   SCIENCE

Kinetics and Mechanism of Ketonization of Acetic Acid on Ru/TiO2 Catalyst

(2013) Tu N. Pham et al.   TOPICS IN CATALYSIS

Aqueous-phase ketonization of acetic acid over Ru/TiO2/carbon catalysts

(2012) Tu Nguyet Pham et al.   JOURNAL OF CATALYSIS

A generalized solid-state nudged elastic band method

(2012) Daniel Sheppard et al.   JOURNAL OF CHEMICAL PHYSICS

DFT Study of Furfural Conversion to Furan, Furfuryl Alcohol, and 2-Methylfuran on Pd(111)

(2012) Vassili Vorotnikov et al.   ACS Catalysis

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

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

Selective conversion of furfural to methylfuran over silica-supported NiFe bimetallic catalysts

(2011) Surapas Sitthisa et al.   JOURNAL OF CATALYSIS

Hydrogen Adsorption and Diffusion on the Anatase TiO2(101) Surface: A First-Principles Investigation

(2011) Mazharul M. Islam et al.   Journal of Physical Chemistry C

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

(2011) Botao Qiao et al.   Nature Chemistry

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

Computational study on the reactions of H2O2 on TiO2 anatase (101) and rutile (110) surfaces

(2010) Wen-Fei Huang et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

VESTA: a three-dimensional visualization system for electronic and structural analysis

(2008) Koichi Momma et al.   JOURNAL OF APPLIED CRYSTALLOGRAPHY

Optimization methods for finding minimum energy paths

(2008) Daniel Sheppard et al.   JOURNAL OF CHEMICAL PHYSICS