Understanding the piezocatalytic properties of the BaTiO<sub>3</sub>(001) surface<i>via</i>density functional theory
Zeying Zhou, Cheng Zhan, Erjun Kan
Abstract
(001) for water splitting. Finally, we reveal the piezoelectric effects on the surface adsorption energy of H and OH species, which provide a new insight into the mechanism of piezocatalysis. Our work provides a new and in-depth physical insight into the fundamental mechanism of piezocatalysis, which may have important implications for the application of piezocatalysts in water treatment and renewable energy technologies.
Topics & Concepts
PiezoelectricityDensity functional theoryUltrasonic sensorMaterials scienceExcitationCatalysisSurface (topology)Composite materialCondensed matter physicsMineralogyChemical physicsComputational chemistryChemistryPhysicsAcousticsQuantum mechanicsGeometryMathematicsOrganic chemistryFerroelectric and Piezoelectric MaterialsElectronic and Structural Properties of OxidesGas Sensing Nanomaterials and Sensors