Theoretical prediction of efficient Cu-based dual-atom alloy catalysts for electrocatalytic nitrate reduction to ammonia <i>via</i> high-throughput first-principles calculations
Yuanyuan Wang, Chunmei Tang, Qianlin Li, Ting Xiao, Fujian Xiong
Abstract
The dual-atom sites in Cu-based dual-atom alloy not only exhibit high activity for electrocatalytic nitrate (NO 3 − ) reduction reaction (eNO 3 RR) to produce valuable ammonia (NH 3 ), but also can effectively inhibit the formation of by-products.
Topics & Concepts
Dual (grammatical number)ThroughputReduction (mathematics)CatalysisAmmoniaAlloyNitrateAtom (system on chip)Materials scienceInorganic chemistryChemistryMetallurgyComputer scienceEmbedded systemOrganic chemistryMathematicsArtWirelessLiteratureTelecommunicationsGeometryAmmonia Synthesis and Nitrogen ReductionNanomaterials for catalytic reactionsCatalytic Processes in Materials Science