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Updated: Mar 27, 2026

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
Published on: April 12, 2019
Study on the mechanism of electrocatalytic methanol oxidation over PtBi-Bi2O3 multifunctional active network
Hongwei Li1, Hanqiao Xu1, Chengrong Kong1
1School of Petrochemical Engineering, Lanzhou University of Technology, Lanzhou, Gansu 730050, PR China.
Abstract:
Combined with DFT calculations, PtBi*/CNTs electrocatalysts were synthesized via solvothermal method. XRD, HR-TEM, and XPS characterizations confirm that Bi induces Pt lattice distortion, forming a PtBi alloy-Bi2O3 composite structure. Electrochemical tests demonstrate that Pt3Bi*2/CNTs exhibits optimal methanol oxidation reaction (MOR) performance, with a high current density of 7675 ± 187 mA/mgPt, excellent durability over 75 h. The high performance originates from Bi species supplying active *OH continuously via reversible BiO bond hydrolysis, which synergizes with Pt's d-band center modulation to form a "Multifunctional Active Network". In situ FT-IR verifies that this network promotes methanol oxidation toward formate and *CO conversion. Optimizing the Pt/Bi ratio balances Bi's metallic and oxidized states, providing a multi-dimensional strategy for designing high-performance anti-poisoning Pt-based electrocatalysts.
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