3 papers
cond-mat.mtrl-sci2026
Understanding the Oxygen Reduction Reaction and Oxygen Evolution Reaction in Metal Intercalated Biphenylene Bilayers
Henri G. Mendonça, Pedro H. Souza, Walter Orellana +1
We conducted an {\it ab initio} study of the oxygen reduction reaction (ORR) and oxygen evolution reaction (OER) in metal-encapsulated biphenylene bilayers, B/M/B, with M = Ti, V,…
cond-mat.mtrl-sci2026
Metal-Coordination Effects on the Stability and ORR/OER Activity of Layered Organometallic Single-Atom Catalysts: A Theoretical Study
Pedro H. Souza, Victor Hoyos-Sinchi, Walter Orellana
Organometallic layered materials have emerged as promising single-atom catalysts for oxygen reduction and evolution reactions, but their practical use has been limited by insuffici…
cond-mat.mtrl-sci2003
Comparative study of defect energetics in HfO2 and SiO2
W. L. Scopel, Antonio J. R. da Silva, W. Orellana +1
We perform ab initio calculations, based on density functional theory, of substitutional and vacancy defects in the monoclinic hafnium oxide (m-HfO2) and alpha-quartz (SiO2). The n…