First principles reaction modeling of the electrochemical interface: Consideration and calculation of a tunable surface potential from atomic and electronic structure

Engineering & Materials Science

• Electronic structure 100%
• Surface potential 91%
• Electrodes 51%
• Density functional theory 50%
• Surface charge 48%
• Field emission 43%
• Geometry 40%
• Water 36%
• Methanol 34%
• Electrons 33%
• Adsorption 32%
• Ions 30%
• Chemical activation 30%
• Tuning 26%
• Boundary conditions 25%
• Metals 21%

Chemical Compounds

• Electrochemical Cell Potential 82%
• Surface Potential 74%
• Electronic State 49%
• Plane Wave 22%
• Reaction Selectivity 22%
• Free Electron 21%
• Simulation 21%
• Behavior as Electrode 16%
• Field Emission 16%
• Statistical Ensemble 16%
• Dipole 16%
• Application 10%
• Density Functional Theory 10%
• Methanol 10%
• Adsorption 8%
• Energy 7%
• Ion 6%
• Surface 5%

Physics & Astronomy

• atomic structure 67%
• electronic structure 50%
• electrodes 7%
• water 6%
• geometry 6%
• viability 6%
• cells 6%
• methyl alcohol 6%
• free electrons 6%
• selectivity 5%
• field emission 5%
• counters 5%
• plane waves 5%
• activation 4%
• density functional theory 4%
• adsorption 4%
• simulation 4%
• tuning 4%
• dipoles 4%
• boundary conditions 4%
• metals 3%
• ions 2%
• energy 1%