Selectivity of the First Two Glycerol Dehydrogenation Steps Determined Using Scaling Relationships

Partial Electrooxidation of Glycerol on Close-Packed Transition Metal Surfaces: Insights from First-Principles Calculations

(2020) Mikael Valter et al.   Journal of Physical Chemistry C

High-throughput calculations of catalytic properties of bimetallic alloy surfaces

(2019) Osman Mamun et al.   Scientific Data

Chemo-Catalytic Esterification and Transesterification over Organic Polymer-Based Catalysts for Biodiesel Synthesis

(2019) Heng Zhang et al.   CURRENT ORGANIC CHEMISTRY

Mechanistic aspects of glycerol electrooxidation on Pt(111) electrode in alkaline media

(2018) Regiani M.L.M. Sandrini et al.   ELECTROCHEMISTRY COMMUNICATIONS

Unraveling the mechanism of the oxidation of glycerol to dicarboxylic acids over a sonochemically synthesized copper oxide catalyst

(2018) Prince N. Amaniampong et al.   GREEN CHEMISTRY

Potential transitions in the iron and steel industry in Sweden: Towards a hydrogen-based future?

(2018) Emrah Karakaya et al.   JOURNAL OF CLEANER PRODUCTION

A comprehensive review of low cost biodiesel production from waste chicken fat

(2018) M. Kirubakaran et al.   RENEWABLE & SUSTAINABLE ENERGY REVIEWS

Recent Advances in Thermo-, Photo-, and Electrocatalytic Glycerol Oxidation

(2018) Georgios Dodekatos et al.   ACS Catalysis

Navigating Glycerol Conversion Roadmap and Heterogeneous Catalyst Selection Aided by Density Functional Theory: A Review

(2018) Bin Liu et al.   Catalysts

Oxidation of bio-renewable glycerol to value-added chemicals through catalytic and electro-chemical processes

(2018) Amin Talebian-Kiakalaieh et al.   APPLIED ENERGY

Assessment of van der Waals inclusive density functional theory methods for layered electroactive materials

(2017) Ariel Lozano et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Combining theory and experiment in electrocatalysis: Insights into materials design

(2017) Zhi Wei Seh et al.   SCIENCE

Carbon supported Rh nanoparticles for the production of hydrogen and chemicals by the electroreforming of biomass-derived alcohols

(2017) Maria Vincenza Pagliaro et al.   RSC Advances

Insights of glycerol electrooxidation on polycrystalline silver electrode

(2016) Nina Y. Suzuki et al.   JOURNAL OF ELECTROANALYTICAL CHEMISTRY

Geometry and Electronic Properties of Glycerol Adsorbed on Bare and Transition-Metal Surface-Alloyed Au(111): A Density Functional Theory Study

(2016) Jonas Baltrusaitis et al.   Journal of Physical Chemistry C

Theoretical Heterogeneous Catalysis: Scaling Relationships and Computational Catalyst Design

(2016) Jeffrey Greeley   Annual Review of Chemical and Biomolecular Engineering

Towards more accurate prediction of activation energies for polyalcohol dehydrogenation on transition metal catalysts in water

(2016) Jérémie Zaffran et al.   Catalysis Science & Technology

Electrochemical conversion of alcohols for hydrogen production: a short overview

(2016) Christophe Coutanceau et al.   Wiley Interdisciplinary Reviews-Energy and Environment

The impact of climate targets on future steel production – an analysis based on a global energy system model

(2015) Johannes Morfeldt et al.   JOURNAL OF CLEANER PRODUCTION

Trade-Off between Accuracy and Universality in Linear Energy Relations for Alcohol Dehydrogenation on Transition Metals

(2015) Jérémie Zaffran 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

Molecular adsorption at Pt(111). How accurate are DFT functionals?

(2015) Sarah Gautier et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Catalytic conversion of biodiesel derived raw glycerol to value added products

(2015) Samira Bagheri et al.   RENEWABLE & SUSTAINABLE ENERGY REVIEWS

A benchmark database for adsorption bond energies to transition metal surfaces and comparison to selected DFT functionals

(2015) Jess Wellendorff et al.   SURFACE SCIENCE

Role of water in metal catalyst performance for ketone hydrogenation: a joint experimental and theoretical study on levulinic acid conversion into gamma-valerolactone

(2014) Carine Michel et al.   CHEMICAL COMMUNICATIONS

Adsorption of Large Hydrocarbons on Coinage Metals: A van der Waals Density Functional Study

(2014) Jonas Björk et al.   CHEMPHYSCHEM

A Unified Picture of Adsorption on Transition Metals through Different Atoms

(2014) Matthew M. Montemore et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Nanotechnology makes biomass electrolysis more energy efficient than water electrolysis

(2014) Y. X. Chen et al.   Nature Communications

A density functional theory analysis of trends in glycerol decomposition on close-packed transition metal surfaces

(2013) Bin Liu et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Linear Energy Relations As Predictive Tools for Polyalcohol Catalytic Reactivity

(2013) Jérémie Zaffran et al.   ACS Catalysis

Electrochemical Valorisation of Glycerol

(2012) Mário Simões et al.   ChemSusChem

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

(2012) Jess Wellendorff et al.   PHYSICAL REVIEW B

Scaling relationships for adsorption energies of C2 hydrocarbons on transition metal surfaces

(2011) Glenn Jones et al.   CHEMICAL ENGINEERING SCIENCE

Electrocatalytic Oxidation of Alcohols on Gold in Alkaline Media: Base or Gold Catalysis?

(2011) Youngkook Kwon et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Universal transition state scaling relations for (de)hydrogenation over transition metals

(2011) S. Wang et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Van der Waals density functionals applied to solids

(2011) Jiří Klimeš et al.   PHYSICAL REVIEW B

C–H versus O–H Bond Dissociation for Alcohols on a Rh(111) Surface: A Strong Assistance from Hydrogen Bonded Neighbors

(2011) Carine Michel et al.   ACS Catalysis

Universal Brønsted-Evans-Polanyi Relations for C–C, C–O, C–N, N–O, N–N, and O–O Dissociation Reactions

(2010) Shengguang Wang et al.   CATALYSIS LETTERS

Glycerol as a sustainable solvent for green chemistry

(2010) Yanlong Gu et al.   GREEN CHEMISTRY

Cooperativity in Surface Bonding and Hydrogen Bonding of Water and Hydroxyl at Metal Surfaces

(2010) T. Schiros et al.   Journal of Physical Chemistry C

Chemical accuracy for the van der Waals density functional

(2009) Jiří Klimeš et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Towards the computational design of solid catalysts

(2009) J. K. Nørskov et al.   Nature Chemistry

Brønsted−Evans−Polanyi Relation of Multistep Reactions and Volcano Curve in Heterogeneous Catalysis

(2008) Jun Cheng et al.   Journal of Physical Chemistry C

Improved utilisation of renewable resources: New important derivatives of glycerol

(2007) Arno Behr et al.   GREEN CHEMISTRY