Journal
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
Volume 23, Issue 19, Pages 11515-11527Publisher
ROYAL SOC CHEMISTRY
DOI: 10.1039/d1cp00236h
Keywords
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Funding
- National Research Foundation (NRF) - Korean government (Ministry of Science, ICT & Future Planning) [NRF-2019M3E6A1064611, 2019M3E6A1064940]
- KIST Institutional Programs [2E30993]
- National Research Foundation of Korea [2019M3E6A1064611] Funding Source: Korea Institute of Science & Technology Information (KISTI), National Science & Technology Information Service (NTIS)
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Bimetallic Pd1Nix alloys supported on nitrogen-doped carbon exhibit higher activities than Pd/N-C in dehydrogenation of formic acid. Theoretical analysis shows that the Pd1Ni1(111) surface provides optimal H-2-release efficiency via a favorable 'HCOO pathway', while blocking an unfavorable 'COOH pathway'.
Bimetallic Pd1Nix alloys supported on nitrogen-doped carbon (Pd1Nix/N-C, x = 0.37, 1.3 and 3.6) exhibit higher activities than Pd/N-C towards dehydrogenation of formic acid (HCO2H, FA). Density functional theory (DFT) calculations provided electronic and atomic structures, energetics and reaction pathways on Pd(111) and Pd1Nix(111) surfaces of different Pd/Ni compositions. A density of states (DOS) analysis disclosed the electronic interactions between Pd and Ni revealing novel active sites for FA dehydrogenation. Theoretical analysis of FA dehydrogenation on Pd1Nix(111) (x = 0.33, 1 and 3) shows that the Pd1Ni1(111) surface provides optimum H-2-release efficiency via a favorable 'HCOO pathway', in which a hydrogen atom and one of the two oxygen atoms of FA interact directly with surface Ni atoms producing adsorbed CO2 and H-2. The enhanced efficiency is also attributed to the blocking of an unfavorable 'COOH pathway' through which a C-O bond is broken and side products of CO and H2O are generated.
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