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Updated: Apr 12, 2026

Probing the Structure and Dynamics of Interfacial Water with Scanning Tunneling Microscopy and Spectroscopy

Probing the Structure and Dynamics of Interfacial Water with Scanning Tunneling Microscopy and Spectroscopy

Published on: May 27, 2018

Manipulating interfacial hydrogens at palladium via STM.

Jean Christophe Tremblay¹, María Blanco-Rey

¹Institute for Chemistry and Biochemistry, Freie Universität Berlin, Takustr. 3, 14195 Berlin, Germany. jc.tremblay@fu-berlin.de.

Physical Chemistry Chemical Physics : PCCP

|May 8, 2015

Summary

This summary is machine-generated.

Scanning tunneling microscopy (STM) current drives interfacial hydrogen migration. Simulations show hydrogen resurfaces rather than occupying bulk sites, explaining experimental surface protuberances.

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Last Updated: Apr 12, 2026

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Area of Science:

Surface science
Physical chemistry
Computational materials science

Background:

Interfacial hydrogen migration is crucial in surface chemistry.
Scanning tunneling microscopy (STM) is used to manipulate atoms and molecules at surfaces.
Understanding hydrogen behavior at interfaces is key for materials science.

Purpose of the Study:

To provide a detailed dynamical analysis of interfacial hydrogen migration.
To investigate the role of STM-current and non-adiabatic couplings in hydrogen migration.
To explore the influence of hydrogen pre-coverage on migration dynamics.

Main Methods:

First-principle models were used to analyze STM-current and non-adiabatic couplings.
Periodic density functional theory (DFT) calculations generated potential energy surfaces.
Fully quantum dynamical simulations solved the Pauli master equation for system evolution.

Main Results:

The model reproduced experimental observations of asymmetric tunneling rates.
Hydrogen impurities were found to favor resurfacing over bulk or subsurface occupation.
Simulations indicated that accumulated hydrogen near the surface causes observed protuberances after STM excitation.

Conclusions:

STM-mediated hydrogen migration is driven by electronic effects and quantum couplings.
Hydrogen's preference for resurfacing explains surface morphology changes observed in experiments.
This study provides insights into the reaction mechanisms of STM manipulation of subsurface hydrogen.