The controllable synthesis of nanostructured CeO2-based materials is an imperative issue
for environment-and energy-related applications. In this review, we present the recent …

Defects at transition metal (TM) and rare earth (RE) oxide surfaces, neutral oxygen
vacancies in particular, play a major role in a variety of technological applications. This is the …

Ligand-to-metal charge transfer (LMCT) can bring about the separation of photogenerated
charges. Here we calculate the electronic structures of metal–organic frameworks (MOFs) …

Cerium oxide is an important material for catalytic and fuel cell applications. We present an
ab initio density functional theory (DFT) study of the vibrational properties of ceria focusing …

As a promising bifunctional electrocatalyst for water splitting, NiFe-layered double hydroxide
(NiFe LDH) demonstrates an excellent activity toward oxygen evolution reaction (OER) in …

We study the methanation of CO2 catalyzed by ceria doped with Ni, Co, Pd, or Ru. Ce0.
96Ru0. 04O2 and Ce0. 95Ru0. 05O2 perform best, converting 55% of CO2 with a 99 …

One of the most topical issues surrounding oxygen vacancies on CeO 2 (111) is the relative
stability of surface and subsurface defects. Using density-functional theory (DFT) with the …

Using the strongly constrained and appropriately normed (SCAN) and SCAN+ U
approximations for describing electron exchange correlation (XC) within density functional …

Effective catalysts for the direct conversion of methane to methanol and for methane's dry
reforming to syngas are Holy Grails of catalysis research toward clean energy technologies …

This work focuses on the intrinsic electron transport in stoichiometric Ti O 2. Electron
hop** is described by a polaron model, whereby a negative polaron is localized at a Ti 3+ …