Theoretical Investigation of Oxygen Reduction Reaction (ORR) on Pt-based and Pd-based Nanocatalysts


Proton exchange membrane fuel cells (PEMFC) are considered to be the most promising technology for transport applications due to its high power density, fast start-up time, high efficiency, low operating temperature, and easy and safe handling. However, PEMFC are still too expensive to be competitive or economically feasible, mainly because the use of highly expensive platinum (Pt) catalyst that contributes to 45% of PEMFC total production cost. In an attempt to reduce Pt loading, oxygen reduction reaction (ORR) on bimetallic PtNi and PdCu catalysts has been intensively investigated both theoretically and experimentally. Despite tremendous efforts have been made, the ORR mechanism on those catalysts is still not fully understood due to its complexities.
The proposed research program here is meant to reinvestigate ORR mechanism on bimetallic PtNi and PdCu catalysts that includes solvation effects such as water molecules by means of density functional theory (DFT). It has been reported that the energy barriers for the rate-determining steps of ORR are greatly influenced by water solvent. Furthermore, very few studies have looked on ORR in acid solutions where metals dissolution may occur and hence alter or inhibit the intermediate steps in ORR. Thus, by elucidating ORR mechanism on those catalysts that involves acid solutions, it would also increase our knowledge on how acidic media affect overall reaction steps of ORR at atomistic level.

DFT, oxygen reaction reaction, PtNi, PdCu, alloys

The proposed research program here is aimed to elaborate further the current utilized nanoalloy catalysts and use the knowledge gains from it as a basis to design and develop new non-platinum nanoalloy catalysts that has similar or better catalytic reactivity, selectivity, and durability. (For details, please see the attached file)


density functional theory (DFT) based calculations using Quantum Espresso


Ferensa Oemry

6.Computation plan (required processor core hours, data storage, software, etc)

Number of nodes : 4 (four) (may change upon request)
Data storage : 30 Gigabytes (may change upon request)
Software : Quantum Espresso

7.Source of funding
Currently no funding
4th quarter 2017, 2nd quarter 2018, 4th quarter 2018, 2nd quarter 2019
9.Date of usage
20/06/2016 - 28/06/2019
10.Gpu usage
11.Supporting files
12.Created at
13.Approval status