2 papers
cond-mat.mtrl-sci2024
Quantum Calculations of Hydrogen Absorption and Diffusivity in Bulk
Jared C. Stimac, Nir Goldman
CeO (ceria) is an attractive material for heterogeneous catalysis applications involving hydrogen due to its favorable redox activity combined with its relative impermeability…
cond-mat.mtrl-sci2024
Creation of an FeP Schreibersite Density Functional Tight Binding Model for Astrobiological Simulations
Riccardo Dettori, Nir Goldman
The mineral schreibersite, e.g., FeP, is commonly found in iron-rich meteorites and could have served as an abiotic phosphorus source for prebiotic chemistry. However, atomisti…