@xingfan-zhang.bsky.social
QM/MM calculations in ChemShell provide insight into the chemistry of ceria, an important material for catalysis and energy conversion, in research published in @jacs.acspublications.org by @xingfan-zhang.bsky.social et al. For more details see: chemshell.org/ceria-surfac...
Surface-driven electron localisation and defect heterogeneity in ceria - ChemShell
Multiscale calculations and experiment provide insight into the defect chemistry of ceria.
chemshell.org
🚀 How small triggers big? 🚀 I’m thrilled to share Our new paper published in @jacs.acspublications.org explicitly measures and simulates the Tiny dopant size difference, as small as 10e-12 m leads to massive impact on ionic conductivity of doped ceria. pubs.acs.org/doi/10.1021/...
Probing Dopant Size Effects on Defect Clustering and Vacancy Ordering in Lanthanide-doped Ceria
Dopant size is known to influence oxygen vacancy-mediated conduction pathways and ionic conductivity in doped ceria, yet the underlying atomic-scale mechanisms remain unclear. Here, we combine neutron...
pubs.acs.org
