Engineering Ti2NF2−MXene based trifunctional single-atom catalysts for enhanced HER, OER, and ORR performance


Rafique M. Hussain D. Ghorbal A. Arfi R.B. Shahzad F. Li L. Wang B. Bakenov Z. Lougou B.G. Dauletbay A. Yong S.
1 November 2025Elsevier B.V.

Surfaces and Interfaces
2025#76

In this work, First-Principles Density Functional Theory (FPS-DFT) calculations are employed to investigate Ti2NF2, a novel 2D MXene, as a support for transition metal single-atom catalysts (TM-SACs). Nine transition metals (i.e., Fe, Co, Ni, Ru, Rh, Pd, Os, Ir, Pt) were screened for their catalytic activity toward the HER, OER, and ORR. Among them, Fe@Ti2NF2 and Pt@Ti2NF2 emerged as outstanding trifunctional electrocatalysts, exhibiting low overpotentials of 0.018 V and 0.16 V for HER, 0.37 V and 0.39 V for OER, and 0.45 V and 0.49 V for ORR, respectively. This superior activity is attributed to their near-optimal adsorption free energies for key intermediates (ΔGH*, ΔGOH*, ΔGOOH*), consistent with volcano-type activity trends, which promote favorable adsorption/desorption kinetics. Partial density of states (PDOS) analyses revealed enhanced electronic conductivity due to metallic states near the Fermi level, while ab initio molecular dynamics (AIMD) simulations confirmed thermal and structural stability. Additionally, through adsorption energy and thermodynamic analysis, it can also be confirmed that the Fe and Pt SACs can maintain their catalytic activities without aggregating into small clusters on the surface. These findings highlight Ti2NF2-supported TM-SACs, particularly Fe and Pt SACs, as promising candidates for multifunctional electrocatalysts in sustainable energy conversion and storage applications.

AIMD , FPS-DFT , HER , OER , Trifunctional SACs

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School of Energy Science and Engineering, Harbin Institute of Technology, 92 West Dazhi Street, Harbin, 150001, China
Chongqing Research Institute of Harbin Institute of Technology, Chongqing, China
Department Robotics and Artificial Intelligence, School of Mechanical and Manufacturing Engineering (SMME), National University of Sciences and Technology (NUST), Islamabad, 44000, Pakistan
Research Unit UR22ES04, Higher Institute of Applied Sciences and Technology of Gabes, University of Gabes, Gabes, 6072, Tunisia
Research and Innovation Center for Graphene and 2D Materials (RIC-2D), Khalifa University, Abu Dhabi, United Arab Emirates
National Laboratory Astana, Nazarbayev University, 53 Kabanbay Batyr Avenue, Astana, 010000, Kazakhstan

School of Energy Science and Engineering
Chongqing Research Institute of Harbin Institute of Technology
Department Robotics and Artificial Intelligence
Research Unit UR22ES04
Research and Innovation Center for Graphene and 2D Materials (RIC-2D)
National Laboratory Astana

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