Berlin 2018 – wissenschaftliches Programm

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O: Fachverband Oberflächenphysik

O 88: Gerhard Ertl Young Investigator Award

O 88.5: Hauptvortrag

Donnerstag, 15. März 2018, 12:30–13:00, MA 005

Carbon Dioxide Activation at Metal-Oxide Surfaces: A Compressed-Sensing Analysis — •Aliaksei Mazheika¹, Yanggang Wang¹, Rosendo Valero², Francesc Illas², Runhai Ouyang¹, Luca M. Ghiringhelli¹, Sergey V. Levchenko¹, and Matthias Scheffler¹ — ¹Fritz-Haber-Institut der MPG, Berlin 14195, Germany — ²Universitat de Barcelona, Barcelona 08007, Spain

Conversion of carbon dioxide (CO₂) to hydrocarbon fuels would allow for a sustainable energy utilization. CO₂ is a stable molecule, which requires an activation prior to conversion. It can be activated by adsorption on a solid surface. In this work, we employ compressed-sensing (SISSO) [1] and subgroup-discovery [2] approaches to find physically interpretable ab initio descriptors for energy and structure of CO₂ adsorbed at binary and ternary oxide surfaces. The descriptors include only properties of involved atomic species, bulk materials, and clean surfaces. We show that, contrary to the standard understanding, the O-C-O bending angle does not correlate well with the charge transferred to CO₂ for the whole data set. However, the subgroup discovery identifies a subset of surfaces for which this correlation is accurate. This subset is characterized by a more ionic character of the bonding between surface cations and O. Applying SISSO to this and the remaining subset independently, we obtain more accurate descriptors than for the whole data set.

[1] R. Ouyang et al., arXiv:1710.03319

[2] B. Goldsmith et al., New J. Phys. 19 013031 (2017)