(569cg) Using Integrated XPS and DFT+U Approach to Establish Surface-Specific Habbard-U Corrections and Identify Unknown Shifts on

Using Integrated XPS and DFT+U Approach to Establish Surface-specific Habbard-U Corrections and Identify Unknown shifts on

Keywords: Computational molecular engineering, Chemical reaction engineering, Catalysis

Many studies have shown that incorporating one transition metal into another transition metal oxide can significantly boost catalytic activity and exhibit synergistic effects. The synthesized bi-metallic catalysts/supports system often shows significantly superior conversion and selectivity (Sun et al., ACS Applied Nano Materials, 2020) compared to their monometallic counterparts. When investigating these strongly correlated systems using density functional theory (DFT), Hubbard U-corrections (HUC) is required to reduce the systematic error caused by electron delocalization. However, commonly reported HUC reflectMeanwhile,

Using Integrated XPS and DFT+U Approach to Establish Surface-specific Habbard-U Corrections and Identify Unknown shifts on

Keywords: Computational molecular engineering, Chemical reaction engineering, Catalysis

Many studies have shown that incorporating one transition metal into another transition metal oxide can significantly boost catalytic activity and exhibit synergistic effects. The synthesized bi-metallic catalysts/supports system often shows significantly superior conversion and selectivity (Sun et al., ACS Applied Nano Materials, 2020) compared to their monometallic counterparts. When investigating these strongly correlated systems using density functional theory (DFT), Hubbard U-corrections (HUC) is required to reduce the systematic error caused by electron delocalization. However, commonly reported HUC reflectMeanwhile,