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• W2185959623 abstract "The investigation of formic acid (HCOOH) decomposition on transition metal surfaces is important to derive useful insights for vapor phase catalysis involving HCOOH and for the development of direct HCOOH fuel cells (DFAFC). Here we present the results obtained from periodic, self-consistent, density functional theory (DFT-GGA) calculations for the elementary steps involved in the gas-phase decomposition of HCOOH on Pd(111). Accordingly, we analyzed the minimum energy paths for HCOOH dehydrogenation to CO2 + H2 and dehydration to CO + H2O through the carboxyl (COOH) and formate (HCOO) intermediates. Our results suggest that HCOO formation is easier than COOH formation, but HCOO decomposition is more difficult than COOH decomposition, in particular in the presence of co-adsorbed O and OH species. Therefore, both paths may contribute to HCOOH decomposition. CO formation goes mainly through COOH decomposition." @default.
• W2185959623 created "2016-06-24" @default.
• W2185959623 creator A5024036569 @default.
• W2185959623 creator A5031683423 @default.
• W2185959623 date "2016-08-01" @default.
• W2185959623 modified "2023-10-18" @default.
• W2185959623 title "Density functional theory studies of HCOOH decomposition on Pd(111)" @default.
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• W2185959623 doi "https://doi.org/10.1016/j.susc.2015.11.020" @default.
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