First-Principles-Based Microkinetic Simulations of CO2 Hydrogenation to Methanol over Intermetallic GaPd2: Method Development to Include Complex Interactions between Surface Adsorbates
In: The Journal of Physical Chemistry C, Jg. 124 (2020-07-06), S. 15977-15987
Online
unknown
Zugriff:
To computationally design efficient solid catalysts, density functional theory (DFT) calculations are widely used in combination with microkinetic modeling (MKM). However, MKM results are often bia...
Titel: |
First-Principles-Based Microkinetic Simulations of CO2 Hydrogenation to Methanol over Intermetallic GaPd2: Method Development to Include Complex Interactions between Surface Adsorbates
|
---|---|
Autor/in / Beteiligte Person: | Wu, Panpan ; Zaffran, Jeremie ; Xu, Dongyang ; Yang, Bo |
Link: | |
Zeitschrift: | The Journal of Physical Chemistry C, Jg. 124 (2020-07-06), S. 15977-15987 |
Veröffentlichung: | American Chemical Society (ACS), 2020 |
Medientyp: | unknown |
ISSN: | 1932-7455 (print) ; 1932-7447 (print) |
DOI: | 10.1021/acs.jpcc.0c03975 |
Schlagwort: |
|
Sonstiges: |
|