02760nas a2200241   4500008004100000022001400041245016600055210006900221260000900290300001600299490000700315520185600322653005402178653002002232653003502252653000802287653001902295653000802314100001602322700002502338700002702363856012802390       2025                        eng d  a2155-543500aHarnessing AEM electrolyzer-level performance through strategically designing the electronic structure of electrocatalysts, enabling dynamic functional switching0 aHarnessing AEM electrolyzerlevel performance through strategical  cDEC   a19968-199830 v153 a<p>
	The anion exchange membrane water electrolyzer (AEMWE) is a promising technology for cost-effective hydrogen production. To promote its development and adoption, targeted efforts are focused on finding non-platinum group metal (non-PGM) electrocatalysts that efficiently facilitate the hydrogen evolution reaction (HER) and the oxygen evolution reaction (OER). Nickel sulfides (NiS) are effective OER catalysts; however, they suffer due to leaching-related instability at electrolyzer stack operational conditions. We introduce a rational non-PGM design that enhances stability during the OER while excelling at the HER, showcasing molecular-level insights for a scalable AEMWE zero-gap stack device. NiS coating is applied to the Al-metal-organic framework supported by 3D porous nickel foam (NSMA), leading to charge localization at the interface, which helps in OER by requiring only 322 millivolts at 100 mA cm-2. The main innovation in the NSMA design is a controlled electroreduction process that converts the Millerite phase into Ni3S2, a catalyst (rNSMA). This transformation leads to charge delocalization at the surface and a low overpotential of -80 mV at -100 mA cm-2 for the HER. In a full cell, this catalyst duo requires an overpotential of 1.49 V, outperforming the commercial Pt/Ru catalyst pair at 1.58 V. In a scaled-up 12.96 cm2 AEM electrolyzer single-cell stack, current density rose from 398 to 1062 mA/cm2, maintained for over 100 h at high temperatures, achieving 99% Faradaic efficiency and 100% hydrogen purity. The AEM electrolyzer cell shows a good energy efficiency of 45.50 kWh/kg and a cell efficiency of 86.59%. Detailed studies, including DFT analyses, revealed that electronic structure modification enhances charge delocalization, driving its impressive performance on an industrially significant scale.</p>
10aanion exchangemembrane water electrolyzer (AEMWE)10acharge transfer10adensity functional theory(DFT)10aHER10anickel sulfide10aOER1 aKumar, Sonu1 aVerma, Tushar, Singh1 aSelvaraj, Kaliaperumal  uhttps://library.ncl.res.in/content/harnessing-aem-electrolyzer-level-performance-through-strategically-designing-electronic01914nas a2200229   4500008004100000022001400041245012900055210006900184260000900253300001100262490000800273520114500281653000901426653001901435653000801454653000801462653000801470100002701478700002501505700002601530856012801556       2025                        eng d  a0360-319900aIn silico designing of electrocatalysts for hydrogen evolution reaction: a focus on titanium metal-based diboride monolayers0 aIn silico designing of electrocatalysts for hydrogen evolution r  cJUN   a91-1000 v1333 a<p>
	Enhancing the efficiency of Hydrogen Evolution Reaction (HER) using chemically modified electrocatalytic titanium diboride surfaces with transition metal-based Single Atom Catalysts (SACs) is illustrated using Density Functional Theory (DFT) based methods employing solvent effects. With higher surface concentrations of nonmetal boron rather than titanium metal, these highly conductive, extremely hard, chemically, and thermally stable electrocatalysts are more cost-effective and superior to their MBene analogs. A systematic analysis of these transition metal-based SACs from the 3d, 4d, and 5d groups embedded in TiB2 monolayer for its HER activity reveals the reduction in limiting potential. As the most effective SAC for improved HER, Zn@TiB2 SAC has a limiting potential of 0.08 eV in acidic and 0.21 eV in alkaline media. The higher exchange current density of Zn@TiB2 (5.74 x 10-5 A cm-2), which exceeds most previously reported electrocatalysts, indicates exceptional HER performance. This work shows that transition metal boride electrocatalysts are economically viable for HER and pave a path for experimentalists.</p>
10aAIMD10aD -band center10aDFT10aHER10aSAC1 aShivankar, Bhavana, R.1 aVerma, Tushar, Singh1 aKrishnamurty, Sailaja  uhttps://library.ncl.res.in/content/silico-designing-electrocatalysts-hydrogen-evolution-reaction-focus-titanium-metal-based