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• W4296520147 endingPage "154944" @default.
• W4296520147 startingPage "154944" @default.
• W4296520147 abstract "By means of periodic density functional theory calculations, we have investigated the electrocatalytic formic acid oxidation (FAO) on graphene supported Pd-Ni catalysts and elucidate the detail about the role of Ni content in different Pd-Ni atomic ratio and the hydrogen coverage effect. The FAO reaction often onsets at low oxidation potential range, where deposition of hydrogen is alive and affect the catalytic performance of Pd-Ni clusters, accordingly, the FAO reaction on varied H* ratio Pd-Ni clusters accompanying with enhanced external potential is also considered. In our calculation, the H* saturated situation would suppress the formation of COOH* much more than that of HCOO*, even controlling the reaction energy of HCOO* from HCOOH become moderate in FAO reaction. In addition, the potential requirements to proceed the FAO reaction on Pd10-gra and Pd8Ni2-graphene are similar but Ni content could also suppress formation of COOH* and enhance the interaction between Pd8Ni2-graphene and HCOO* species. Pd6Ni4-grahene model is another choice for FAO reaction, in which the HCOO* species on clean Pd6Ni4-graphene model has lowest onset potential of 0.18 V for HCOO* deprotonation to CO2 in all of our models. However, excess Ni content would cause Ni exposed on Pd2Ni8-grahene, where the HCOO* is downhill in energy with a larger onset potential of 0.59 V for the deprotonation of HCOO*, but the hydride formation of 8H* and 9H* Pd2Ni8-graphene could overcome the question." @default.
• W4296520147 created "2022-09-21" @default.
• W4296520147 creator A5012707510 @default.
• W4296520147 creator A5042330673 @default.
• W4296520147 date "2022-12-01" @default.
• W4296520147 modified "2023-09-23" @default.
• W4296520147 title "Electrochemical formic acid oxidation catalyzed by graphene supported bimetallic Pd-Ni clusters: The role of Ni content and the hydrogen coverage effect" @default.
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• W4296520147 doi "https://doi.org/10.1016/j.apsusc.2022.154944" @default.
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