Related Experiment Video
Updated: Mar 21, 2026

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
Published on: April 12, 2019
Elucidation of the surface structure-selectivity relationship in ethanol electro-oxidation over platinum by density
Tian Sheng1, Wen-Feng Lin, Shi-Gang Sun
1Collaborative Innovation Centre of Chemistry for Energy Materials, State Key Laboratory of Physical Chemistry of Solid Surfaces, Xiamen University, Xiamen, 361005, China. tsheng@xmu.edu.cn sgsun@xmu.edu.cn.
Abstract:
We have successfully built a general framework to comprehend the structure-selectivity relationship in ethanol electrooxidation on platinum by density functional theory calculations. Based on the reaction mechanisms on three basal planes and five stepped surfaces, it was found that only (110) and n(111) × (110) sites can enhance CO2 selectivity but other non-selective step sites are more beneficial to activity.
More Related Videos
Related Concept Videos
Processes at Electrodes
The Electrical Double Layer
Heterogeneous Catalysis
Debye–Huckel–Onsager Conductance Equation
Crystal Field Theory - Tetrahedral and Square Planar Complexes
Crystal field theory (CFT) is applicable to molecules in geometries other than octahedral. In octahedral complexes, the lobes of the dx2−y2 and dz2 orbitals point directly at the ligands. For tetrahedral complexes, the d orbitals remain in place, but with only four ligands located between the axes. None of the orbitals points directly at the tetrahedral ligands. However, the dx2−y2 and dz2 orbitals (along the Cartesian axes) overlap with the ligands less than the dxy,...
Standard Electrode Potentials

