Revealing the different performance of Li<sub>4</sub>SiO<sub>4</sub> and Ca<sub>2</sub>SiO<sub>4</sub> for CO<sub>2</sub> adsorption by density functional theory
Wenjing Yu, Qian Xu, Shenggang Li, Xiaolu Xiong, Hongwei Cheng, Xingli Zou, Xionggang Lu
Abstract
The Li 4 SiO 4 (010) exhibits greater adsorption towards CO 2 than the Ca 2 SiO 4 (100) with a stronger covalent bond and more charge transfer between the surface and CO 2 .
Topics & Concepts
AdsorptionMulliken population analysisDensity functional theoryAtom (system on chip)Covalent bondBent molecular geometryMoleculeCharge densityMaterials sciencePhysical chemistryCrystallographyChemistryComputational chemistryPhysicsOrganic chemistryQuantum mechanicsEmbedded systemComputer scienceChemical Looping and Thermochemical ProcessesCarbon Dioxide Capture TechnologiesCatalysts for Methane Reforming