P Li, KM Merz Jr - Chemical reviews, 2017 - ACS Publications
Metal ions play significant roles in numerous fields including chemistry, geochemistry, biochemistry, and materials science. With computational tools increasingly becoming …
The electrosynthesis of C2+ hydrocarbons from CO2 has attracted recent attention in light of the relatively high market price per unit energy input. Today's low selectivities and stabilities …
The reactive force-field (ReaxFF) interatomic potential is a powerful computational tool for exploring, developing and optimizing material properties. Methods based on the principles …
Abstract HKUST-1 Metal-Organic Framework (MOF), due to its coordinatively unsaturated metal sites, high surface area and microporosity, is one the most prominent MOF candidates …
T Cheng, H Xiao… - Proceedings of the …, 2017 - National Acad Sciences
A critical step toward the rational design of new catalysts that achieve selective and efficient reduction of CO2 to specific hydrocarbons and oxygenates is to determine the detailed …
Two-dimensional (2D) materials exhibit a range of extraordinary electronic, optical, and mechanical properties different from their bulk counterparts with potential applications for 2D …
Copper is the only elemental metal that reduces a significant fraction of CO2 to hydrocarbons and alcohols, but the atomistic reaction mechanism that controls the product …
Electrified interfaces play a prime role in energy technologies, from batteries and capacitors to heterogeneous electrocatalysis. The atomistic understanding and modeling of these …
V Maurice, P Marcus - Progress in Materials Science, 2018 - Elsevier
Contemporary aspects of corrosion science are reviewed to show how insightful a surface science approach is to understand the mechanisms of corrosion initiation at the atomic and …