Publications

May, 2026

Journal

Mechanistic insights into rubidium ion adsorption at the quartz (101) surface from quantum chemical metadynamics

Ion sorption extent and mechanism depend in part on the mineral surface termination, which can be highly complex. Variations in surface termination, particularly with defect density and surface roughness, influence mineral reactivity towards solutes. In this work, we investigate the adsorption of a rubidium cation at pristine and defect quartz (101) surface sites using wel…

May, 2026

Journal

Mechanistic insights into rubidium ion adsorption at the quartz (101) surface from quantum chemical metadynamics

Ion sorption extent and mechanism depend in part on the mineral surface termination, which can be highly complex. Variations in surface functional groups, particularly with defect density and surface roughness, influence mineral reactivity towards solutes. In this work, we investigate the adsorption of a rubidium cation (Rb+) at pristine and defect quartz (101) surface sit…

Apr, 2026

Journal

The Effects of Iron and Manganese Doping on the Carbonation of Brucite [Mg(OH)2]

Brucite [Mg(OH)2] is a promising sorbent for carbon dioxide removal (CDR) due to its availability and low calcination temperatures. However, natural and synthetic brucites tend to contain metal impurities, such as iron or manganese, and how these impurities affect the interfacial chemical reactivity is uncertain. Here, the impact of low concentrations of iron and manganese…

Mar, 2026

Journal

Effect of Lithium Doping on MgO Hydroxylation and Carbonation

Recovery of magnesium from brines can potentially be used to source MgO (periclase) as a CO2 sorbent or for Mg-based cements. However, it is not clear how common impurities in brines, such as lithium, affect the resulting MgO reactivity. To test the effect of lithium incorporation on MgO reactivity for hydration and carbonation, we combined computational simulations with e…

Nov, 2025

Journal

Effect of multiple calcination cycles on CO2 capture efficiency during carbonation of MgO in a mineral looping process

Magnesium oxide (MgO) is considered as a potential sorbent for direct air capture of carbon dioxide in a looping process. Previous research on mineral looping for carbon capture from flue gas using MgO has shown deactivation of the sorbent with repeated cycles but repeated cycling for carbonation at ambient conditions has not been yet investigated. Here, we tested three cy…

Aug, 2025

Journal

Acidities of MgO surface sites: implications for the formation mechanism of Mg(OH)2

The hydroxylation of periclase (MgO) to brucite (Mg(OH)2) is thought to be an important intermediate step when using MgO to capture CO2 from the atmosphere. However, the mechanism of hydroxylation of MgO to form Mg(OH)2 is poorly understood. In this work, we used atomic-scale density functional tight binding simulations coupled with the metadynamics rare event method to an…

Jan, 2025

Journal

Iron Impurity Impairs the CO2 Capture Performance of MgO: Insights from Microscopy and Machine Learning Molecular Dynamics

Magnesium oxide (MgO) is a promising sorbent for direct air capture (DAC) of carbon dioxide. Iron (Fe) is a common impurity in naturally occurring MgO and minerals used to produce MgO, yet a molecular-scale understanding of Fe-doping effects on carbonation is lacking. Here, we observed reduced carbonation performance in Fe-doped MgO experimentally. The energetics of adsorb…

May, 2024

Journal

Variations in proton transfer pathways and energetics on pristine and defect-rich quartz surfaces in water: Insights into the bimodal acidities of quartz