This page can simulate temperature programmed desorption (TPD) spectra. It can also calculate the adsorption energy distribution from an experimental TPD spectrum at saturation coverage.
For more information and the underlying theory, see M. Schmid, G. S. Parkinson, U. Diebold, Analysis of temperature-programmed desorption via equilibrium thermodynamics, ACS Phys. Chem. Au 2 (2022), opens an external URL in a new window.
In the form below: some fields allow input, some do not. Press RETURN to recalculate results. Values of read-only fields will be recalculated than. You might not be extra informed about the changes.
This work is licensed under GNU General Public License (GPLv3), opens an external URL in a new window and Creative Commons Attribution-ShareAlike 4.0 (CC-BY-SA 4.0), opens an external URL in a new window. The plot library Plotly, opens an external URL in a new window is licensed under the MIT license, opens an external URL in a new window.
When using and/or modifying this program for scientific work please cite our paper:
Michael Schmid, Gareth S. Parkinson, and Ulrike Diebold, Analysis of temperature-programmed desorption via equilibrium thermodynamics ACS Phys. Chem. Au (2022), doi: 10.1021/acsphyschemau.2c00031, opens an external URL in a new window.
Currently this calculator does not include the “magic formula”, which determines the adsorption energy from the peak temperature and peak width. Instead, you can enter the peak temperature in mode "T_peak given" and check whether the peak width agrees with the experiment. If it doesn't, the assumptions made (assumption of a single adsorption energy and no interaction between adsorbates) or the input values (sticking coefficient, soft vibration modes, dissociation for molecules like H2) need to be questioned. When doing a simulation for a single adsorption energy, this page provides some thermodynamic data required for the magic formula (below the input fields).
For offline use, the latest version of this calculator (updated with respect to the one in this paper) is available via the download page.
Note that exporting the plot as .png file may not work correctly in Firefox if privacy.resistFingerprinting is enabled in about:config.