Identification of the Intrinsic Active Site in Phase-Pure M1 Catalysts for Oxidation Dehydrogenation of Ethane by Density Functional Theory Calculations

Probing the Positions of TeO Moieties in the Channels of the MoVNbTeO M1 Catalyst: A Density Functional Theory Model Study

(2021) Juan Manuel Arce-Ramos et al.   CATALYSIS LETTERS

Shale gas revolution: catalytic conversion of C1–C3 light alkanes to value-added chemicals

(2021) Xinyu Li et al.   Chem

Water-involved methane-selective catalytic oxidation by dioxygen over copper zeolites

(2021) Lanlan Sun et al.   Chem

Phase-pure M1 MoVNbTeOx/TiO2 nanocomposite catalysts: high catalytic performance for oxidative dehydrogenation of ethane

(2021) Dan Dang et al.   Catalysis Science & Technology

Insight into Size- and Metal-Dependent Activity and the Mechanism for Steam Methane Re-forming in Nanocatalysis

(2020) Yalan Wang et al.   Journal of Physical Chemistry C

Comparison of structural and catalytic properties of monometallic Mo and V oxides and M1 phase mixed oxides for oxidative dehydrogenation

(2020) Leelavathi Annamalai et al.   CATALYSIS TODAY

How TeO Defects in the MoVNbTeO Catalyst Material Affect the V4+ Distribution: A Computational Study

(2020) Juan Manuel Arce-Ramos et al.   Journal of Physical Chemistry C

Roles of Enhancement of C−H Activation and Diminution of C−O Formation Within M1‐Phase Pores in Propane Selective Oxidation

(2020) Yilang Liu et al.   ChemCatChem

Electronic and Dielectric Properties of MoV-Oxide (M1 Phase) under Alkane Oxidation Conditions

(2019) Anna M. Wernbacher et al.   Journal of Physical Chemistry C

Effects of Lattice O Atom Coordination and Pore Confinement on Selectivity Limitations for Ethane Oxidative Dehydrogenation Catalyzed by Vanadium-Oxo Species

(2019) Yilang Liu et al.   Journal of Physical Chemistry C

Understanding hydrogen in perovskites from first principles

(2019) Lihua Xu et al.   COMPUTATIONAL MATERIALS SCIENCE

Catalytic performance of phase-pure M1 MoVNbTeO x /CeO 2 composite for oxidative dehydrogenation of ethane

(2018) Dan Dang et al.   JOURNAL OF CATALYSIS

Identification of Pt-based catalysts for propane dehydrogenation via a probability analysis

(2018) Shenjun Zha et al.   Chemical Science

Atomically Dispersed Co and Cu on N-Doped Carbon for Reactions Involving C–H Activation

(2018) Jiahan Xie et al.   ACS Catalysis

Influence of Tight Confinement on Selective Oxidative Dehydrogenation of Ethane on MoVTeNb Mixed Oxides

(2018) Leelavathi Annamalai et al.   ACS Catalysis

MnO promoted phase-pure M1 MoVNbTe oxide for ethane oxidative dehydrogenation

(2018) Xin Chen et al.   Journal of the Taiwan Institute of Chemical Engineers

Computational screening of two-dimensional coordination polymers as efficient catalysts for oxygen evolution and reduction reaction

(2017) Guoping Gao et al.   JOURNAL OF CATALYSIS

Formation of Oxygen Radical Sites on MoVNbTeOx by Cooperative Electron Redistribution

(2017) Yuanyuan Zhu et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Low-temperature activation of methane on the IrO 2 (110) surface

(2017) Zhu Liang et al.   SCIENCE

Effects of Ga doping on Pt/CeO2 -Al2 O3 catalysts for propane dehydrogenation

(2016) Tuo Wang et al.   AICHE JOURNAL

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

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

Understanding trends in C–H bond activation in heterogeneous catalysis

(2016) Allegra A. Latimer et al.   NATURE MATERIALS

In Situ Environmental STEM Study of the MoVTe Oxide M1 Phase Catalysts for Ethane Oxidative Dehydrogenation

(2016) Mimoun Aouine et al.   ACS Catalysis

Performance of phase-pure M1 MoVNbTeO x catalysts by hydrothermal synthesis with different post-treatments for the oxidative dehydrogenation of ethane

(2015) Bozhao Chu et al.   APPLIED CATALYSIS A-GENERAL

Theory of surface chemistry and reactivity of reducible oxides

(2015) Rutger A. van Santen et al.   CATALYSIS TODAY

Advances in theory and their application within the field of zeolite chemistry

(2015) Veronique Van Speybroeck et al.   CHEMICAL SOCIETY REVIEWS

Density Functional Theory-Assisted Microkinetic Analysis of Methane Dry Reforming on Ni Catalyst

(2015) Chen Fan et al.   INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH

In Silico Design of Highly Selective Mo-V-Te-Nb-O Mixed Metal Oxide Catalysts for Ammoxidation and Oxidative Dehydrogenation of Propane and Ethane

(2015) Mu-Jeng Cheng et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Oxidative dehydrogenation of ethane to ethylene over phase-pure M1 MoVNbTeOx catalysts in a micro-channel reactor

(2015) Bozhao Chu et al.   Catalysis Science & Technology

Catalytic Dehydrogenation of Light Alkanes on Metals and Metal Oxides

(2014) Jesper J. H. B. Sattler et al.   CHEMICAL REVIEWS

Alkane activation on crystalline metal oxide surfaces

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

Methanol Oxidative Dehydrogenation on Oxide Catalysts: Molecular and Dissociative Routes and Hydrogen Addition Energies as Descriptors of Reactivity

(2014) Prashant Deshlahra et al.   Journal of Physical Chemistry C

Propane Dehydrogenation over Pt/TiO2–Al2O3 Catalysts

(2014) Feng Jiang et al.   ACS Catalysis

Analytic projection from plane-wave and PAW wavefunctions and application to chemical-bonding analysis in solids

(2013) Stefan Maintz et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Effect of the damping function in dispersion corrected density functional theory

(2011) Stefan Grimme et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Crystal Orbital Hamilton Population (COHP) Analysis As Projected from Plane-Wave Basis Sets

(2011) Volker L. Deringer et al.   JOURNAL OF PHYSICAL CHEMISTRY A

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

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

Dynamics of the MoVTeNb Oxide M1 Phase in Propane Oxidation

(2010) Almudena Celaya Sanfiz et al.   Journal of Physical Chemistry C

Preparation of Phase-Pure M1 MoVTeNb Oxide Catalysts by Hydrothermal Synthesis—Influence of Reaction Parameters on Structure and Morphology

(2008) A. Celaya Sanfiz et al.   TOPICS IN CATALYSIS