A5018856049- Catalytic Processes in Materials Science
- Catalysis and Oxidation Reactions
- Boron Compounds in Chemistry
- Machine Learning in Materials Science
- Semiconductor materials and devices
- Boron and Carbon Nanomaterials Research
- Copper Interconnects and Reliability
- Electrocatalysts for Energy Conversion
Middle East Technical University
2023-2024
This study investigated the electronic structure of single-atom Rhodium (Rh) and Iridium (Ir) adsorbed on defective impurity-doped ZnO(0001) surfaces, assessed their activity towards CO oxidation reaction. Our findings reveal that surface impurities significantly influence binding energies properties metal atoms, with Al Cr serving as particularly effective promoters. While Rh Ir acquire a positive charge upon incorporation unpromoted Zn(0001) surface, adsorption directly promoter results in...
Transition metal carbides have been extensively used in diverse applications over the past decade. Their versatility is part thanks to their unique bonding, which displays a mixture of ionic, metallic and covalent character. While bulk structure zincblende (ZB) PtC has investigated several times, detailed understanding electronic structural properties its low-index surfaces lacking. In this work, we present an ab initio investigation five crystallographic ZB (Pt/C-terminated PtC(1 0 0), 1 0)...
Boron-based materials have garnered significant interest in recent years as favorable candidates for storing hydrogen various applications. This study focuses on examining the hydrolysis capabilities of boron surfaces through analysis water interaction with different via density functional theory calculations. We include several forms α-boron (111) (reconstructed and unreconstructed forms, defective boron), a B28 subunit β-rhombohedral boron. In addition to understanding behavior single...