Wet carbon interfaces are ubiquitous in the natural world and exhibit anomalous properties, which could be exploited by emerging technologies. However, progress is limited by lack of understanding at

NIAID Data Ecosystem70

Simulation of the Mechanism of Gas Sorption in a Metal–Organic Framework with Open Metal Sites: Molecular Hydrogen in PCN-61

吸附模拟

分子相互作用

Grand canonical Monte Carlo (GCMC) simulations were performed to investigate hydrogen sorption in an rht-type metal–organic framework (MOF), PCN-61. The MOF was shown to have a large hydrogen uptake,

NIAID Data Ecosystem80

Paving the Way for the Molecular-Level Design of Adsorbents for Carbon Capture: A Quantum-Chemical Investigation of the Adsorption of CO 2 and N 2 on Pure-Silica Chabazite

CO2捕获材料

吸附模拟

Pure-silica chabazite is a promising material for capturing CO2 from flue gases in adsorption-based carbon capture and storage. The adsorption of CO2 and N2 on pure-silica chabazite has been studied a

NIAID Data Ecosystem70

Data for: First-principles study of CO and OH adsorption on In-doped ZnO surfaces

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