First-Principles Modeling in Heterogeneous Electrocatalysis

The last decade has witnessed tremendous progress in the development of computer simulation based on quantum mechanical description of the interactions between electrons and between electrons and atomic nuclei with electrode potentials taken into account–promoting the possibility to model electrocat...

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Veröffentlicht in:	Catalysts 2018-10, Vol.8 (10), p.424
Hauptverfasser:	Alfonso, Dominic R., Tafen, De Nyago, Kauffmann, Douglas R.
Format:	Artikel
Sprache:	eng
Schlagworte:	Catalysts Chemical reactions CO2 reduction Computer simulation Density functional theory electrochemistry Electrode potentials Electrodes Electrons First principles heterogeneous catalysis Hydrogen Inflow INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY ligand-protected nanoparticle Nanoparticles Nuclei (nuclear physics) Outflow Principles Quantum mechanics Solvents Theory Thermal energy transition-metal catalyst Trends water splitting
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