Master thesis: Combating Global Warming: Modeling Enhanced Rock Weatheringof Wollastonite Using Density Functional Theoryof Wollastonite Using Density Functional Theory
Luan, Brian (2022) Thesis. Rochester Institute of Technology. 88 pp.; accessed from RIT Scholar Works
To obtain an atomic scale understanding of the weathering process and to design more reactive silicates for enhanced rock weathering, CO2 adsorption on low Miller index wollastonite (CaSiO3) surfaces was modeled using density functional theory. Atomic scale structure of (100), (010), and (001) surfaces of wollastonite was predicted and the thermodynamics of their interaction with CO2 was modeled. Mechanisms for electronic charge transfer between the adsorbate and the substrate were studied to shed light on the fundamental aspects of these interactions.