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August 11, 2025Advanced Theory and Simulations

DFT Investigation of Hydrogen Adsorption Characteristics of Pd‐Modified WO3 with Different Crystal Phases

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Authors

KYKe YangLWLin WangPYPing Yu

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Overview

Simulations reveal enhanced hydrogen adsorption in hexagonal WO3 compared to other crystal phases, indicating strong sensor potential.

Key Points

  • Hexagonal WO3 demonstrates superior hydrogen adsorption capabilities, expanding its sensor applications.
  • Adsorption energy and charge transfer metrics highlight structural advantages post Pd-modification for hydrogen sensing.
  • Analysis was performed using density functional theory to explore hydrogen interactions with various WO3 phases.
  • Findings suggest that hexagonal WO3 could serve as an effective material for high-sensitivity hydrogen sensors.

Cite This Study

Yang et al. (2025) studied this question.

synapsesocial.com/papers/68a360ce0a429f7973328a56https://doi.org/10.1002/adts.202500049
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