Computational screening of MN<sub>4</sub> (M = Ti–Cu) based metal organic frameworks for CO<sub>2</sub> reduction using the d-band centre as a descriptor
Xin Mao, Cheng Tang, Tianwei He, Dimuthu Wijethunge, Cheng Yan, Zhonghua Zhu, Aijun Du
Abstract
Designing a new synthesized MOF for CO<sub>2</sub> reduction based on d band center.
Topics & Concepts
CatalysisLimitingMetal-organic frameworkMaterials scienceTransition metalCopperMetalReduction (mathematics)MoleculeNanotechnologyInorganic chemistryChemical engineeringChemistryPhysical chemistryMetallurgyOrganic chemistryMathematicsGeometryAdsorptionMechanical engineeringEngineeringCO2 Reduction Techniques and CatalystsMetal-Organic Frameworks: Synthesis and ApplicationsCarbon dioxide utilization in catalysis