The chemisorption thermodynamics of O${}_2$ and H${}_2$O on AFM UO${}_2$ surfaces unraveled by DFT+U-D3 study

Yang Huang, Le Zhang, Hefei Ji +5

Unraveling the adsorption mechanism and thermodynamics of O${}_2$ and H${}_2$O on uranium dioxide surfaces is critical for the nuclear fuel storage and uranium corrosion. Based on the…