OICC Press Iranian Journal of Catalysis 2345-4865 14 4 2024 11 16 Catalytic Activity of Nickel Doped Rutile in Oxygen Reduction Reaction (ORR) of Proton Exchange Membrane Fuel Cell (PEMFC): A Potential Nuclear Magnetic Resonance (NMR) based Investigation 10.57647/j.ijc.2024.1404.46 EN Marufuzzaman Abdus Salam Hydrogen Energy Laboratory, BCSIR Laboratories Chattogram, Joypurhat, Bangladesh Md Abdus Salam Hydrogen Energy Laboratory, BCSIR  Laboratories Chattogram AND IMMM, BCSIR, Joypurhat, Bangladesh https://orcid.org/0000-0002-1840-6450 Robert Steinberger-Wilckens School of Chemical Engineering, College of Engineering and Physical Sciences, University of Birmingham, United Kingdom Journal Article 2024 11 16 The immense deployment trend of proton exchange membrane fuel cells (PEMFC) globally to the power generation and automobile industries grows massive technological development to make it efficient and sustainable. Oxygen reduction reaction (ORR) plays a key role in making efficient of PEMFC. Nuclear magnetic resonance (NMR) based investigation able to predict the cost-effective replacement of potential oxygen reduction reaction (ORR) catalyst for proton exchange membrane fuel cell (PEMFC). Nickel-doped (1%) rutile demonstrates better and substantial electrochemical activity toward ORR. Rutile and Pt, Pd, and Ni-doped rutiles are subjected to NMR and nuclear quadrupole resonance (NQR) analyses using CASTEP and Gaussian computational code to find the charge density effect of Platinum, Palladium, and Nickel on the titanium and oxygen atoms of rutile. The chemical shifts of titanium, Ti (6) of Platinum, Palladium, and Nickel-doped rutile are -1621, -4037, -5127 and 7823. The in-depth analyses show that Platinum, Palladium, and Nickel dopants to the rutile increase the electron density and electric conductivities as well as the overall catalytic performance due to the structural defects, creating oxygen vacancy and Ti3+ that favor the ORR reaction. The EFG Tensor, Eta (η), NQCC, shielding tensor corresponds that Ni is a better doping element among three (Pt, Pd & Ni) in rutile for ORR catalyst of PEMFCs. Research Highlights: NMR analyses predicted the cost-effective replacement of ORR catalysts of PEMFCs. Ni-doped (1%) rutile catalyst shows a significant level of chemical shift and charge density of electrons. NMR is a potential analysis technique to measure the performances of a catalyst with surface defects.