Accelerating high-throughput screening of hydrogen peroxide production<i>via</i>DFT and machine learning
Wenwen Li, Feng Ge, Shibin Wang, Xing Zhong, Zihao Yao, Shengwei Deng, Jianguo Wang
Abstract
A high-throughput screening strategy, integrating DFT and machine learning, was developed for electrocatalysts in ORR to produce H 2 O 2 .
Topics & Concepts
ThroughputHydrogen peroxideHigh-throughput screeningComputer scienceProduction (economics)ChemistryCombinatorial chemistryNanotechnologyBiochemical engineeringMaterials scienceEngineeringTelecommunicationsOrganic chemistryBiochemistryWirelessMacroeconomicsEconomicsElectrocatalysts for Energy ConversionMachine Learning in Materials ScienceElectrochemical Analysis and Applications