A5036707238- Electrocatalysts for Energy Conversion
- Catalytic Processes in Materials Science
- Electrochemical Analysis and Applications
- Hydrogen Storage and Materials
- CO2 Reduction Techniques and Catalysts
- Advanced Chemical Physics Studies
- Ammonia Synthesis and Nitrogen Reduction
- Membrane-based Ion Separation Techniques
- Fuel Cells and Related Materials
- Nanomaterials for catalytic reactions
- Radioactive element chemistry and processing
- Chemical and Physical Properties of Materials
- Ionic liquids properties and applications
Leiden University
2017-2025
This Letter compares the efficiency of conversion CO to C2 species (ethanol and ethylene) on nine late transition metal (100) surfaces (Co, Ni, Cu, Rh, Pd, Ag, Ir, Pt, Au) by means reaction onset potentials calculated using density functional theory atomistic thermodynamics. Due adsorption–energy scaling relations, one can model trends in limiting only two descriptors, namely *C2O2 *OH binding energies. The resulting activity plots (i) outline properties optimal catalysts, (ii) show little...
ADVERTISEMENT RETURN TO ISSUEPREVViewpointNEXTImportance of Solvation for the Accurate Prediction Oxygen Reduction Activities Pt-Based ElectrocatalystsZheng-Da He†‡, Selwyn Hanselman†, Yan-Xia Chen‡, Marc T. M. Koper*†, and Federico Calle-Vallejo*†View Author Information† Leiden Institute Chemistry, University, P.O. Box 9502, 2300 RA Leiden, The Netherlands‡ Hefei National Laboratory Physical Science at Microscale Department Chemical Physics, University Technology China, Hefei, Anhui 230026,...
The Angstrom-scale space between graphene and its substrate provides an attractive playground for scientific exploration can lead to breakthrough applications. Here, we report the energetics kinetics of hydrogen electrosorption on a graphene-covered Pt(111) electrode using electrochemical experiments, in situ spectroscopy, density functional theory calculations. overlayer influences adsorption by shielding ions from interface weakening Pt-H bond energy. Analysis proton permeation resistance...
This paper examines the thermodynamics of PtO2 stripes formed as intermediates Pt(111) surface oxidation a function degree dilation parallel to stripes, using density functional theory and atomistic thermodynamics. Internal energy calculations predict 7/8 8/9 stripe structures dominate at standard temperature pressure, which contain 7 or 8 elevated units per 9 supporting Pt atoms, respectively. Moreover, we found thermodynamic optimum with respect mean in-stripe Pt-Pt spacing close that...
Surface platinum hydride structures may exist and play a potentially important role during electrocatalysis cathodic corrosion of Pt(111). Earlier work on hydrides suggests that Pt form clusters with multiple equivalents hydrogen. Here, using thermodynamic methods density functional theory, we compared several surface The contain monolayers hydrogen in or near the layer. these bind subsurface reconstruct both set initial configurations resulting (meta)stable structures. Multilayer stable...
Solvent-adsorbate interactions have a great impact on catalytic processes in aqueous systems. Implicit solvent calculations are inexpensive but inaccurate toward hydrogen bonds, while full incorporation of explicit solvation is computationally demanding. Micro-solvation attempts to break this dilemma by including only those molecules directly interacting with the solute and any nearby interfaces, thereby providing compromise between accuracy computational expenses. Here, we show that...