Computational Design of Alloy Nanostructures for Optical Sensing of Hydrogen

@article{EkborgTanner2022ComputationalDO,
  title={Computational Design of Alloy Nanostructures for Optical Sensing of Hydrogen},
  author={Pernilla Ekborg-Tanner and J. Magnus Rahm and Victor Rosendal and Maria Bancerek and Tuomas P. Rossi and Tomasz J. Antosiewicz and Paul Erhart},
  journal={ACS Applied Nano Materials},
  year={2022}
}
Pd nanoalloys show great potential as hysteresis-free, reliable hydrogen sensors. Here, a multiscale modeling approach is employed to determine optimal conditions for optical hydrogen sensing using the Pd–Au–H system. Changes in hydrogen pressure translate to changes in hydrogen content and eventually the optical spectrum. At the single particle level, the shift of the plasmon peak position with hydrogen concentration ( i.e. , the “optical” sensitivity) is approximately constant at 180 nm/ c H… 

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