https://ogma.newcastle.edu.au/vital/access/ /manager/Index en-au 5 Bridging Together Theoretical and Experimental Perspectives in Single-Atom Alloys for Electrochemical Ammonia Production https://ogma.newcastle.edu.au/vital/access/ /manager/Repository/uon:55527 Wed 05 Jun 2024 09:24:02 AEST ]]> Tuning the catalytic preference of ruthenium catalysts for nitrogen reduction by atomic dispersion https://ogma.newcastle.edu.au/vital/access/ /manager/Repository/uon:37282 cat⁻¹ h⁻¹ and a Faradaic efficiency as high as 8.3% at a low overpotential (0.05 V vs the reversible hydrogen electrode), which is far better than that of the bulk Ru counterpart. Moreover, the Ru SAs/g-C₃N₄ displays a high stability during five recycling tests and a 12 h potentiostatic test. Density functional theory calculations reveal that compared to bulk Ru surfaces, Ru SAs/g-C₃N₄ has more facile reaction thermodynamics, and the enhanced NRR performance of Ru SAs/g-C₃N₄ originates from a tuning of the d-electron energies from that of the bulk to a single-atom, causing an up-shift of the d-band center toward the Fermi level.]]> Tue 05 Sep 2023 11:57:42 AEST ]]> Unsaturated p-Metal-Based Metal-Organic Frameworks for Selective Nitrogen Reduction under Ambient Conditions https://ogma.newcastle.edu.au/vital/access/ /manager/Repository/uon:41229 3 yield: 10.6 μg h–1 cm–2 mgcat.–1 and Faradaic efficiency: 22.6%) at a low overpotential (177 mV). Investigation indicates that the catalyst shows excellent N2-selective captures due to the unsaturated metal sites binding with N2. More specifically, as the Al 3p band can strongly interact with N 2p orbitals, Al as a main group metal presents a high and selective affinity to N2. The utilization of multifunctional MOF catalysts delivers both high N2 selectivity and abundant catalytic sites, resulting in remarkable efficiency for NH3 production.]]> Fri 29 Jul 2022 11:49:26 AEST ]]>