Metal-doped Cr2O3 as a catalyst for non-oxidative propane and butane dehydrogenation: A multiscale kinetic study

Single‐Atom Alloys for the Electrochemical Oxygen Reduction Reaction

(2021) Matthew T. Darby et al.   CHEMPHYSCHEM

Regulating coordination number in atomically dispersed Pt species on defect-rich graphene for n-butane dehydrogenation reaction

(2021) Xiaowen Chen et al.   Nature Communications

Rational Design of Single-Atom-Doped Ga2O3 Catalysts for Propane Dehydrogenation: Breaking through Volcano Plot by Lewis Acid–Base Interactions

(2021) Qing-Yu Chang et al.   ACS Catalysis

Effect of Surface Oxidation on Oxidative Propane Dehydrogenation over Chromia: An Ab Initio Multiscale Kinetic Study

(2021) Matej Huš et al.   ACS Catalysis

Dehydrogenation of 1-butene with CO2 over VOx supported catalysts

(2020) K. Iffländer et al.   APPLIED CATALYSIS A-GENERAL

Catalytic non-oxidative propane dehydrogenation over promoted Cr-Zr-Ox: Effect of promoter on propene selectivity and stability

(2020) Shanlei Han et al.   CATALYSIS COMMUNICATIONS

Single-Atom Alloy Catalysis

(2020) Ryan T. Hannagan et al.   CHEMICAL REVIEWS

Kinetics of non-oxidative propane dehydrogenation on Cr2O3 and the nature of catalyst deactivation from first-principles simulations

(2020) Matej Huš et al.   JOURNAL OF CATALYSIS

Single atom alloy: An emerging atomic site material for catalytic applications

(2020) Junjie Mao et al.   Nano Today

First-Principles-Based Multiscale Modelling of Nonoxidative Butane Dehydrogenation on Cr2O3(0001)

(2020) Drejc Kopač et al.   ACS Catalysis

Tin Assisted Fully Exposed Platinum Clusters Stabilized on Defect-Rich Graphene for Dehydrogenation Reaction

(2019) Jiayun Zhang et al.   ACS Catalysis

On the Effects of Doping on the Catalytic Performance of (La,Sr)CoO3. A DFT Study of CO Oxidation

(2019) Antonella Glisenti et al.   Catalysts

Non-oxidative dehydrogenation of ethane to ethylene over ZSM-5 zeolite supported iron catalysts

(2019) Lu-Cun Wang et al.   APPLIED CATALYSIS B-ENVIRONMENTAL

Revealing the Janus Character of the Coke Precursor in the Propane Direct Dehydrogenation on Pt Catalysts from a kMC Simulation

(2018) Zan Lian et al.   ACS Catalysis

Beyond mean-field approximations for accurate and computationally efficient models of on-lattice chemical kinetics

(2017) M. Pineda et al.   JOURNAL OF CHEMICAL PHYSICS

The Positive Role of Hydrogen on the Dehydrogenation of Propane on Pt(111)

(2017) Stephanie Saerens et al.   ACS Catalysis

Steady-State CO Oxidation on Pd(111): First-Principles Kinetic Monte Carlo Simulations and Microkinetic Analysis

(2016) Simone Piccinin et al.   TOPICS IN CATALYSIS

Light alkane dehydrogenation to light olefin technologies: a comprehensive review

(2015) Zeeshan Nawaz   REVIEWS IN CHEMICAL ENGINEERING

Catalytic Dehydrogenation of Light Alkanes on Metals and Metal Oxides

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

Solid-state dimer method for calculating solid-solid phase transitions

(2014) Penghao Xiao et al.   JOURNAL OF CHEMICAL PHYSICS

Shale Gas Revolution: An Opportunity for the Production of Biobased Chemicals?

(2013) Pieter C. A. Bruijnincx et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Parallel kinetic Monte Carlo simulation framework incorporating accurate models of adsorbate lateral interactions

(2013) Jens Nielsen et al.   JOURNAL OF CHEMICAL PHYSICS

First-Principles Calculations of Propane Dehydrogenation over PtSn Catalysts

(2012) Ming-Lei Yang et al.   ACS Catalysis

A graph-theoretical kinetic Monte Carlo framework for on-lattice chemical kinetics

(2011) Michail Stamatakis et al.   JOURNAL OF CHEMICAL PHYSICS

Density Functional Theory Study on Propane and Propene Adsorption on Pt(111) and PtSn Alloy Surfaces

(2011) L. Nykänen et al.   Journal of Physical Chemistry C

Mechanism of Methanol Synthesis on Cu through CO2and CO Hydrogenation

(2011) L. C. Grabow et al.   ACS Catalysis

Density functional study of the chemisorption of C1, C2 and C3 intermediates in propane dissociation on Pt(111)

(2010) Ming-Lei Yang et al.   JOURNAL OF MOLECULAR CATALYSIS A-CHEMICAL

Superlinearly converging dimer method for transition state search

(2008) Johannes Kästner et al.   JOURNAL OF CHEMICAL PHYSICS