Carbon Dioxide Adsorption and Conversion to Formate on Cu(100) and Zn/Cu(100)
Fikri Akbar Mubarok, Wa Ode Nur Fitriah Rajaelo, Atthar Luqman Ivansyah, Fahdzi Muttaqien

Computational Science, Faculty of Mathematics and Natural Sciences, Institut Teknologi Bandung
Jalan Ganesha No.10, Bandung, West Java, 40132, Indonesia

Abstract

The mechanism of formate synthesis from CO2 hydrogenation on clean and Zn-modified Cu(100) was studied by employing density functional theory (DFT) calculations. We performed van der Waals correction to avoid the weak interaction between CO2 and copper surfaces. Our study showed that the binding energy of CO2 on copper surfaces is well defined by using optB86b-vdW functional rather than PBE. The CO2 is physisorbed on Cu(100) with an adsorption energy of -0.22 eV. The activation energy of CO2 hydrogenation to formate on clean Cu(100) is 0.32 eV. A single Zn dopant can reduce the activation energy of CO2 hydrogenation by only 0.03 eV compared to clean Cu(100). While the single Zn adatom is unaffected, the activation energy of CO2 hydrogenation is 0.003 eV higher than on clean Cu(100).

Keywords: CO2 hydrogenation, Eley-Rideal mechanism

Topic: CHEMISTRY AND MATERIAL SCIENCES