A computational investigation of oxygen reduction reaction mechanisms on Si- and Al- doped graphene: A comparative study A computational investigation of oxygen reduction reaction mechanisms on Si- and Al- doped graphene: A comparative study
Laboratory of Theoretical Chemistry, Department of Chemistry, University of Maragheh, Maragheh, Iran
Adv. Mater. Lett., 2015, 6 (6), pp 527-530
DOI: 10.5185/amlett.2015.5751
Publication Date (Web): May 28, 2015
Copyright © IAAM-VBRI Press
E-mail: esrafili@maragheh.ac.ir
In this letter, the mechanisms of the oxygen reduction reaction (ORR) on Si- and Al-doped graphene have been investigated to understand the effect of doped graphene on the ORR and predict details of ORR pathways. Density functional theory (DFT) calculations were used to achieve the true mechanism pathways of ORR on the surfaces. Also, free energy diagrams for the ORR were constructed to provide the stability of possible intermediates in the electrochemical reaction pathways. At first stage, the adsorption of O2 molecule on both surfaces was studied with two possible configurations: atop (most stable) and bridge with the Eads of -60.6 and -72.4 kcal/mol, while for bridge site they were about -48.9 and -60.4 kcal/mol, respectively. Then, the most stable configuration (atop) was selected and the pathways formed after the adsorption of four atomic hydrogen to O2 molecule for both surfaces. These mechanisms were similar in both Si- and Al- doped graphene but there was a little difference in the obtained intermediates formed in each surface. In each pathway, the O2 dissociation reaction was neglected because it was unlikely to occur due to the high activation energy (> 45 kcal/mol). The results of this study show an easy and economic way to obtain Si- and Al-doped graphene as a non-metal catalyst for ORR at the cathode electrode in fuel cells.
Oxidation reduction, reaction mechanism, Si-doped graphene, Al-doped graphene, DFT.
Advanced Materials Research and Innovation Priorities for Accomplishing the Sustainable Development Goals
Contemporary Advances in Humidity Sensing Materials, Methods, and Performances
Roles of the Debye Length and Skin Depth in the Characterization of Space Charge Interactions in Semiconductor Nanoparticles
Antifungal Activity of Iron-gold and Cobalt-gold co-doped ZnO Nanoparticles
Adsorption and Thermodynamic Parameters of Activated Carbon-Diazepam Systems in Simulated Gastric Fluid
Synthesis, Impedance and Current-Voltage Spectroscopic Characterization of Novel Gadolinium Titanate Nano Structures
Removal of Toxic Dyes from Industrial Waste Water using Chitosan Grafted Itaconic Acid Nanocomposites
Structural, Optical and dielectric properties of Sr doped LaVO4
Design, 3D Development and Finite Element Analysis of Cylindrical Mesh Cage Bioimplants from Biometals
Advancements in Materials Technology for Accomplishing Sustainable Development Goals
A Review for Luminescence Property of Materials, Its Detection and Probabilities for Embedding of Luminescence with MEMS Technology
A Review on Low-Cost Adsorbents for Cadmium Pollutant Removal from Industrial Effluents
Study of Applications of Radial Basis Function Network in Forecasting
Simulation of LPG Pressure Vessel under Fire Engulfment
Strength Analysis of Friction Stir Welding (FSW) Joint Under Minimize Rotation Speed of FSW Tool
Formation of Pure In2O3 pallets for OLED Application
Study of Soil Nitrogen Level and Splitting on Nutrient Uptake around the Industries of Chhattisgarh, India