CO Adsorption on Pt, Rh, and Pt–Rh Fuel Cell Nanocatalysts Supported on Bilayer Graphene from the Metal-to-Amorphous Phase Transition
Year: 2026
Type: article
Abstract: Clean energy production and mitigating global warming are among the most pressing challenges facing modern society. Carbon monoxide (CO) storage and adsorption on efficient, low-cost catalytic materials represent a promising strategy for developing advanced energy technologies and environmental remediation processes. The surface diffusion of CO is strongly influenced by the structural and electronic properties of catalytic materials, particularly Pt, Rh, and Pt–Rh nanocatalysts. In this work, the metal-to-amorphous phase transition of Pt and Rh nanoparticles supported on bilayer graphene (BG) during CO adsorption is investigated for the first time. Furthermore, the CO adsorption behavior on Pt–Rh nanocatalysts supported on bilayer graphene is systematically examined. The diffusion behavior of CO molecules on Pt@BG, Rh@BG, and Pt–Rh@BG nanocatalysts is investigated as a function of nanoparticle size and temperature. In addition, the influence of Pt doping concentration on CO diffusion over Pt–Rh@BG nanocatalysts is analyzed. Molecular dynamics simulations reveal that the amorphous phase transition in Pt@BG and Rh@BG significantly reduces the surface CO density because of the decreased number of available adsorption sites and the lower coordination number of surface atoms. The prominent peak observed in the metal–carbon radial distribution function (RDF) further confirms the occurrence of the amorphous phase transition. The simulation results demonstrate that CO diffusion trends are consistent with available experimental observations. Moreover, the simulations indicate the formation of a stable CO monolayer on Rh@BG, Pt@BG, and Pt–Rh@BG nanocatalysts, in excellent agreement with experimental reports. These findings provide valuable atomic-scale insights into the relationship between nanoparticle structure, phase transition, and CO adsorption and diffusion, highlighting the potential of Pt-, Rh-, and Pt–Rh-based graphene-supported nanocatalysts for catalytic and environmental applications.
Source: Precision Chemistry
Authors: Farid Taherkhani, Fabian Mauss
Language: English
Subfield: Materials Chemistry
Field: Materials Science
Domain: Physical Sciences
Open Access status: diamond
OpenAlex ID: W7212388943