文献类型：期刊文献

英文题名：Boosting direct H2O2 synthesis via enhanced hydrogen spillover on Pd-Pt-Pb-Sn-In High-Entropy alloy

作者：Wang, Haisong[1];Shen, Yueqiu[2];Xu, Xiaofei[1];Wei, Zengxi[2];Zhao, Shuangliang[2]

机构：[1]East China Univ Sci & Technol, Sch Chem Engn, State Key Lab Chem Engn, Shanghai 200237, Peoples R China;[2]Guangxi Univ, Sch Chem & Chem Engn, Guangxi Lab Low Carbon Technol & Green Chem Adv Ma, Nanning 530004, Peoples R China

年份：2026

卷号：741

外文期刊名：APPLIED SURFACE SCIENCE

收录：;EI(收录号：20261920651866);WOS:【SCI-EXPANDED(收录号:WOS:001764912500001)】；

基金：This work is supported by the National Natural Science Foundation of China (No. 22308063) , and the Guangxi Science and Technology Innovation Platform Program ("Leitai" Action Plan-Guangxi Laboratory Capacity Building) (LT2504240015) .

语种：英文

外文关键词：Hydrogen Spillover; High Entropy Alloy; Hydrogen Poisoning

摘要：The industrial application of the direct synthesis of hydrogen peroxide (DSHP) from H2 and O2 is restricted by the inevitable side reactions and hydrogen poisoning of catalysts. These defects can be effectively solved by the highentropy alloy (HEA) catalyst consisting of both hydrogen-affinitive and hydrogen-aversive metal atoms. In this work, density functional theory calculations are utilized to study the reaction pathways of DSHP on HEA surface of Pd-Pt-Pb-Sn-In. Results show that the reaction is significantly promoted by the enhanced hydrogen spillover process, owing to the interactions of hydrogen-aversive atoms (Pb, Sn, and In). On the other hand, the hydrogen poisoning is also suppressed due to the different interactions of reactant/intermediate with hydrogen-aversive / hydrogen-affinitive atoms. The adsorption strengths of reactant O2 and intermediate OOH are weakly influenced by the adsorbed hydrogen atoms. Moreover, the distance between active hydrogen and reacted hydrogen is increased through the hydrogen spillover effect. Consequently, the interference of unreacted hydrogen with the active hydrogen becomes weak. The main reaction in DSHP is boosted under the synergistic effect of these factors. This study elucidates the micro mechanism of HEA in promoting the DSHP, which provides important insights into the rational design of high-performance catalysts.