Adsorbate Free Energies from DFT-Derived Translational Energy Landscapes
- 9 September 2021
- journal article
- research article
- Published by American Chemical Society (ACS) in The Journal of Physical Chemistry C
- Vol. 125 (37), 20331-20342
- https://doi.org/10.1021/acs.jpcc.1c05917
Abstract
No abstract availableFunding Information
- Basic Energy Sciences (DE-SC0021107)
This publication has 32 references indexed in Scilit:
- Density functional theory in surface chemistry and catalysisProceedings of the National Academy of Sciences of the United States of America, 2011
- Adsorption Entropies and Enthalpies and Their Implications for Adsorbate DynamicsThe Journal of Physical Chemistry C, 2009
- Ammonia Dissociation on Pt{100}, Pt{111}, and Pt{211}: A Comparative Density Functional Theory StudyThe Journal of Physical Chemistry C, 2007
- Ammonia Dehydrogenation over Platinum-Group Metal Surfaces. Structure, Stability, and Reactivity of Adsorbed NHx SpeciesThe Journal of Physical Chemistry C, 2006
- DFT Characterization of Adsorbed NHx Species on Pt(100) and Pt(111) SurfacesThe Journal of Physical Chemistry B, 2005
- From ultrasoft pseudopotentials to the projector augmented-wave methodPhysical Review B, 1999
- Generalized Gradient Approximation Made SimplePhysical Review Letters, 1996
- Efficient iterative schemes forab initiototal-energy calculations using a plane-wave basis setPhysical Review B, 1996
- Projector augmented-wave methodPhysical Review B, 1994
- Application of Transition-State Theory to Gas-Surface Reactions: Barrierless Adsorption on Clean SurfacesThe Journal of Physical Chemistry, 1994