“First principles insights into stability of defected MXenes in water” published in Nanoscale, selected as VINSE spotlight publication
Haohong Song is a third year Ph.D. student from Interdisciplinary Materials Science program. His PI is Prof. De-en Jiang. They report on the interfacial chemistry between water and defected Ti3C2O2 MXene at room temperature using first principles molecular dynamics simulations. They investigate how defects such as O vacancy, Ti vacancy, F terminal groups, and Ti–O vacancy pair influence the chemical interaction of water molecules with the basal plane of Ti3C2O2.