. 2024 Mar 28;14(8):5503–5519. doi: 10.1021/acscatal.3c05939

Table 1. ZPE-Corrected Adsorption Energy (E_ads) for Physisorbed and Chemisorbed CO₂ over the Rh(111) Surface, with C–Rh Distance (d_(C–Rh)), C–O Distance (d_(C–O)), and O–C–O Angle (∠_(O–C–O)), as well as the Bader Charge Difference (β) for the Physisorbed and Chemisorbed CO₂.

species	E_ads (eV)	d_(C–Rh) (Å)	d_(C–O) (Å)	∠_(O–C–O) (deg)	β (\|e\|)
Phys-CO₂	–0.23	3.38	1.18	179.6	–0.05
Chem-CO₂	–0.33	2.06	1.22, 1.28	134.5	–0.46

Table 1. ZPE-Corrected Adsorption Energy (Eads) for Physisorbed and Chemisorbed CO2 over the Rh(111) Surface, with C–Rh Distance (d(C–Rh)), C–O Distance (d(C–O)), and O–C–O Angle (∠(O–C–O)), as well as the Bader Charge Difference (β) for the Physisorbed and Chemisorbed CO2.