Density Functional Theory Calculation of Hydrogen Adsorption on Metal-Doped WO₃ Monolayer

Hydrogen-sensitive nanomaterials were important to construct hydrogen sensors for preventing fire or explosion caused by hydrogen leakage. In this paper, density functional theory (DFT) is used to study the calculation of Pt-, Pd-, Ni-, Ir-modified cubic phase tungsten trioxide (WO<inf xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">3</inf>), and the adsorption and desorption characteristics of hydrogen gas are studied by analyzing its state density, adsorption energy, charge transfer amount and other properties. The DFT investigation results show that the Pt- WO<inf xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">3</inf> and Pd- WO<inf xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">3</inf> greatly improved the sensitivity toward hydrogen, which demonstrated good characteristics of adsorption and desorption for hydrogen gas. The Pt- WO<inf xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">3</inf> and Pd-WO<inf xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">3</inf> have great potential for applications in constructing high-performance hydrogen sensors. This work provided a foundation for the material design and sensing mechanism interpretation.