Author(s)

Yichen Jin ¹, Zejie Pan ¹, Yuhao Chen ¹, Binkai Yu ¹, Jingrong Ye ¹, Taiquan Wu ¹, Wei Zhang ¹

Affiliation(s)

¹ College of Electrical Engineering, Zhejiang University of Water Resources and Electrical Power, Hangzhou, 310018, Zhejiang, China

Corresponding Author

Yichen Jin

ABSTRACT

Hydrogen-sensing Pd suffers from inherent defects such as structural distortion and response hysteresis, and PdNi alloy provides an effective solution to ameliorate the above problems. In this paper, first-principles simulations were employed to investigate the hydrogen-sensing reaction mechanism and hydrogen transfer kinetic characteristics. The hydrogen adsorption properties of different surfaces and sites, the hydrogen binding energy, as well as the diffusion behavior of hydrogen were analyzed. The results show that the (111) surface exhibits the optimal hydrogen adsorption performance; hydrogen in Pd and PdNi alloy preferentially occupy octahedral sites, and the embedding of hydrogen into tetrahedral sites is the main cause of excessive lattice expansion. Ni doping does not inhibit lattice expansion but reduces the hydrogen binding energy, which is conducive to avoiding excessive hydrogen dissolution. In hydrogen transfer kinetics, the path from tetrahedral sites to octahedral sites is the energy-optimal one. Ni doping significantly increases the diffusion energy barrier between tetrahedral sites, which can inhibit the α-β phase transition. An appropriate increase in Ni doping content can further reduce the energy barrier of the optimal path, improve the reversibility of phase transition and the stability. This study systematically reveals the hydrogen-sensing mechanism of Ni doping on Pd-based materials, and provides important theoretical support and guidance for the design and development of PdNi alloy with high activity and fast response.

KEYWORDS

PdNi alloy; hydrogen-sensing kinetics; first-principles; hydrogen adsorption; hydrogen diffusion

CITE THIS PAPER

Yichen Jin, Zejie Pan, Yuhao Chen, Binkai Yu, Jingrong Ye, Taiquan Wu, Wei Zhang. First-Principles Study on the Sensitization Mechanism of PdNi Alloy Based on Ni Doping for Hydrogen Sensing. Journal of Materials, Processing and Design (2026). Vol. 10, No.1, 60-68. DOI: http://dx.doi.org/10.23977/jmpd.2026.100108.

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