Effects of defects and impurities on the adsorption of H2O on smithsonite (101) surfaces: Insight from DFT-D and MD

Yuanjia Luo, Leming Ou, Jianhua Chen, Guofan Zhang, Yuqin Xia, Bohan Zhu, Hanyu Zhou

2021Colloids and Surfaces A Physicochemical and Engineering Aspects27 citationsDOI

Topics & Concepts

ImpurityAdsorptionMolecular orbitalVacancy defectAtomic orbitalChemistryCrystallographyPhysical chemistryComputational chemistryMoleculeElectronOrganic chemistryQuantum mechanicsPhysicsGas Sensing Nanomaterials and SensorsIndustrial Gas Emission ControlZnO doping and properties