02306nas a2200313 4500008004100000022001400041245012200055210006900177260000900246300001200255490000800267520128400275653000801559653000801567653000801575653001001583653005201593100001801645700001901663700002801682700002201710700001701732700002001749700002301769700002401792700002201816700002301838856013101861 2021 eng d a0021-979700aEnhanced electrocatalytic activity of PtRu/nitrogen and sulphur co-doped crumbled graphene in acid and alkaline media0 aEnhanced electrocatalytic activity of PtRunitrogen and sulphur c cMAY  a154-1630 v5903 a

The low mass activity and high price of pure platinum (Pt)-based catalysts predominantly limit their large-scale utilization in electrocatalysis. Therefore, the reduction of Pt amount while preserving the electrocatalytic efficiency represents a viable alternative. In this work, we prepared new PtRu2 nanoparticles supported on sulphur and nitrogen co-doped crumbled graphene with trace amounts of iron (PtRu2/PF) electrocatalysts. The PtRu2/PF catalysts exhibited enhanced electrocatalytic performance and stability for the hydrogen evolution reaction (HER) at pH = 0. Moreover, the prepared PtRu2/PF electrocatalyst displayed higher HER activity than commercial 20% Pt/C. The PtRu2/PF catalyst achieved a current density of 10 mA cm(-2) at an overpotential value of only 22 mV for HER, performing better activity than many other Pt-based electrocatalysts. Besides, the PtRu2/PF revealed a good performance for the oxygen reduction reaction (ORR) and oxygen evolution reaction (OER) in alkaline media. The PtRu2/PF catalyst recorded a current density of 10 mA cm(-2) at an overpotential of only 270 mV for OER in KOH (1.0 M) solution and an onset potential of 0.96 V vs. RHE (at 1 mA cm(-2)) for ORR in KOH (0.1 M) solution. (C) 2021 Elsevier Inc. All rights reserved.

10aHER10aOER10aORR10aPtRu210aSulphur and nitrogen co-doped crumbled graphene1 aPang, Liuqing1 aMiao, Yuanyuan1 aBhange, Siddheshwar, N.1 aBarras, Alexandre1 aAddad, Ahmed1 aRoussel, Pascal1 aAmin, Mohammed, A.1 aKurungot, Sreekumar1 aSzunerits, Sabine1 aBoukherroub, Rabah uhttps://library.ncl.res.in/content/enhanced-electrocatalytic-activity-ptrunitrogen-and-sulphur-co-doped-crumbled-graphene-acid02079nas a2200205 4500008004100000022001400041245012300055210006900178260000800247300001200255490000700267520137000274653002001644653002701664653000801691653001101699653002501710100001801735856012001753 2024 eng d a0360-319900aTailoring hydrogen evolution reaction with single-atom catalysts on Ti2B MBenes: Insights from computational screening0 aTailoring hydrogen evolution reaction with singleatom catalysts  cAUG a479-4850 v773 a

The utilization of single-atom catalysts (SACs) in the context of the Hydrogen Evolution Reaction (HER) holds significant promise for advancing electrocatalysis. Upon implantation or anchoring on two-dimensional (2D) materials, these catalysts exhibit improved stability, selectivity, and reactivity. This study uses density functional theory-based computational techniques to demonstrate the potential of SACs embedded on novel 2D materials, such as MBenes. To assess their HER activity, the transition metals (TMs) are screened as SACs embedded in Ti2B monolayer. Our results indicate that the inclusion of a single TM can finely adjust hydrogen adsorption, resulting in a characteristic volcano-like pattern, and particularly Pd-Ti2B emerges as a standout candidate, with an optimal Gibbs free energy of -0.057 eV. Moreover, Pd-Ti2B exhibits a notable exchange current density of 1.25 x 10(-4) Acm(-2) surpassing that of numerous traditional metal catalysts, including Pt(111), by approximately 105%. Furthermore, we underscore the electronic characteristics contributing to the extraordinary electrocatalytic activity of a single TM atom encased in Ti2B, viz., Pd-Ti2B, for HER. This study contributes greatly to our understanding of electrocatalytic processes and facilitates the development of potent MBenes-based catalysts for hydrogen evolution.

10aelectrocatalyst10aFirst-principles study10aHER10aMBenes10asingle atom catalyst1 aShukla, Aarti uhttps://library.ncl.res.in/content/tailoring-hydrogen-evolution-reaction-single-atom-catalysts-ti2b-mbenes-insights02213nas a2200265 4500008004100000022001400041245014100055210006900196260000800265300001600273490000700289520133700296653001401633653001001647653002001657653000801677653001801685653000801703653002001711100001501731700002601746700001901772700003101791856012501822 2025 eng d a1944-824400aBifunctional nanoelectrocatalyst: semi-amorphous cobalt tungstate-based nanocomposites surpassing amorphous and crystalline counterparts0 aBifunctional nanoelectrocatalyst semiamorphous cobalt tungstateb cFEB a15319-153320 v173 a

Electrocatalytic water splitting to hydrogen and oxygen is considered to be one of the significant routes for future renewable energy conversion. Therefore, the development of unique, efficient, and cost-effective bifunctional electrocatalysts, which can perform both hydrogen evolution reaction (HER) and oxygen evolution reaction (OER), is critical for the accessible utilization of renewable energy. The increasing overall efficiency of the water-splitting reaction is pivotal for sustainable energy conversion and hydrogen production. Herein, we present a facile solution-based synthesis route to control the crystallinity of the cobalt tungstate (CoWO4) nanomaterials to amorphous, semiamorphous, and crystalline phases and further exploit these nanomaterials as bifunctional electrocatalysts for the HER, OER, and overall electrochemical water splitting reaction. Notably, the semiamorphous cobalt tungstate nanomaterials show a remarkable surface area of approximately 150 m(2)/g, the highest reported for CoWO4-based materials, and demonstrated superior activity for both the OER and HER and outstanding stability over the amorphous and crystalline counterparts. Notably, the SemiAmp||SemiAmp electrolyzer demonstrated a better performance for overall water splitting than the commercial RuO2||Pt/C electrolyzer.

10aamorphous10aCoWO410aelectrocatalyst10aHER10aNanocomposite10aOER10awater splitting1 aDev, Sahil1 aNagappan, Sreenivasan1 aKundu, Subrata1 aMukherjee, Shatabdi, Porel uhttps://library.ncl.res.in/content/bifunctional-nanoelectrocatalyst-semi-amorphous-cobalt-tungstate-based-nanocomposites02382nas a2200241 4500008004100000022001400041245017800055210006900233260000800302490000700310520149900317653000801816653002101824653002501845653000801870653002401878100002101902700001801923700002001941700002401961700003101985856012402016 2025 eng d a1616-301X00aDesign and synthesis of PtPdNiCoMn high-entropy alloy electrocatalyst for enhanced alkaline hydrogen evolution reaction: a theoretically supported predictive design approach0 aDesign and synthesis of PtPdNiCoMn highentropy alloy electrocata cAPR0 v353 a

Electrocatalytic hydrogen generation requires a cutting-edge, multifunctional electrocatalyst with abundant active sites to drive multielectron transfer reactions. High entropy alloys (HEA) are complex five or more-element alloy systems with high configurational entropy which makes them unique materials for next-generation electrocatalysts. Here, in this work, based on new screening guidelines for catalyst selections that combine density-functional theory calculated Gibbs formation-enthalpy with bond length and electronegativity variance, a novel HEA electrocatalyst consisting of five elements, namely, Pt, Pd, Ni, Co, and Mn is designed. By simple room temperature electrodeposition, the designed catalyst is prepared and its hydrogen evolution reaction (HER) is explored and validated through experimental and theoretical approaches. The HEA demonstrated a superior HER activity with an overpotential of 22.6 mV at -10 mA cm-2 which outperforms Pt/C commercial catalyst. No evident degradation of the material is detected even after 100 hours of continuous operation under high current density. Moreover, the HEA has shown exceptional performance in harsh electrolyte conditions such as in simulated seawater and actual seawater. Remarkably, the density-functional theory calculated small Gibbs formation-enthalpy (approximate to 0 eV) compared to Pt/C places the new HEA near the apex of Trasatti's model of Volcano plot, which is also suggestive of superior HER activity.

10aDFT10aelectrocatalysts10aElectronic Structure10aHER10ahigh-entropy alloys1 aChandran, Athira1 aDutta, Pritha1 aSingh, Prashant1 aSingh, Ashutosh, K.1 aPrasad, Bhagavatula, L. V. uhttps://library.ncl.res.in/content/design-and-synthesis-ptpdnicomn-high-entropy-alloy-electrocatalyst-enhanced-alkaline01445nas a2200265 4500008004100000022001400041245011800055210006900173260000900242300001100251490000800262520055100270653001900821653002100840653001300861653000800874653002100882100002000903700002900923700002400952700002000976700003000996700002101026856013201047 2025 eng d a1383-586600aEuropium oxide on carbon nitride for electrocatalytic glycerol oxidation coupled with hydrogen evolution reaction0 aEuropium oxide on carbon nitride for electrocatalytic glycerol o cNOV  a1334420 v3723 a

{The integration of the electrochemical glycerol oxidation reaction (GOR) with the hydrogen evolution reaction (HER) has emerged as a promising alternative to the sluggish oxygen evolution reaction (OER) in water splitting toward the development of renewable and clean energy sources. However, suitable electrodes that facilitate redox kinetics while increasing the selectivity of the desired product(s) are still required. Herein, a series of europium oxide (Eu2O3) anchored on graphitic carbon nitride (g-CN) nanoaggregates (g-CNEux

10acarbon support10aelectrocatalysis10aGlycerol10aHER10aRare earth metal1 aJana, Jayasmita1 aSharma, Tata, Sanjay Kan1 aGhanem, Mohamed, A.1 aChoi, Won, Mook1 aGopinath, Chinnakonda, S.1 aHur, Seung, Hyun uhttps://library.ncl.res.in/content/europium-oxide-carbon-nitride-electrocatalytic-glycerol-oxidation-coupled-hydrogen-evolution02613nas a2200265 4500008004100000022001400041245009000055210006900145260000800214300001200222490000800234520176400242653003602006653000802042653001402050653002802064653000802092653002802100100001802128700001902146700001802165700002202183700002402205856011802229 2025 eng d a0360-319900aGrowth of Mo-doped Ni3S2 nanorods array for superior overall water splitting reaction0 aGrowth of Modoped Ni3S2 nanorods array for superior overall wate cJUN a729-7370 v1413 a

Designing novel, efficient and cost-effective dual-functional electrocatalyst for hydrogen evolution reaction (HER) and oxygen evolution reaction (OER) using an alkaline electrolyte is crucial for establishing a sustainable hydrogen economy and transitioning to a society powered by renewable energy sources. In the present work, Mo-doped nickel sulfide (Mo-Ni3S2) nanorods were grown on Ni-treated nickel foam (N-NF) substrate via a two-steps hydrothermal method. Specifically, Mo-Ni3S2/N-NF surface consists of nanorods-like morphology, which provides extensive area for percolation of electrolyte, that resulting in outstanding catalytic performance. Such a well-synthesized electrode exhibited superior performance and stability for OER as compared with pristine Ni3S2/NF and bare nickel foam (NF) electrodes. In addition, Mo-Ni3S2/N-NF electrode provides good HER activity and confirms its dual-functionality in alkaline medium. Our champion Mo-Ni3S2/N-NF electrocatalyst delivers best OER overpotential of 230 mV at current density of 100 mA/cm(2). Also, it provides HER overpotential of 100.6 mV at a current density of 10 mA/cm(2). Both OER and HER are carried out in the presence of 1 M KOH alkaline electrolyte. OER stability of the best-performed Mo-Ni3S2/N-NF electrode demonstrates almost constant current density similar to 120 mA/cm(2), which retains 90% of original value after continuously tested for the duration of 22 h. The total cell voltage of 1.56 V is provided by Mo-Ni3S2/N-NF integrated system and it demonstrates a good stability for duration of 22 h. Our approach provides a new insight into developing earth-abundant, inexpensive and superior dual-functional electrocatalyst for overall water splitting reaction (WSR).

10aDual-functional electrocatalyst10aHER10aMo doping10aNickel sulfide nanorods10aOER10aoverall water splitting1 aSharma, Pooja1 aKhandare, Lina1 aSaha, Arindam1 aChaure, Nandu, B.1 aYengantiwar, Ashish uhttps://library.ncl.res.in/content/growth-mo-doped-ni3s2-nanorods-array-superior-overall-water-splitting-reaction02760nas 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

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.

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

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.

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-based02408nas a2200277 4500008004100000022001400041245016800055210006900223260000800292490000600300520146300306653000801769653001801777653001701795653000801812653000801820100001801828700002001846700002401866700003001890700002301920700002101943700001701964700002401981856012502005 2025 eng d a2366-748600aSelf-supported super-hydrophilic interconnected nanospikes and particles of MoS2-Ni3S2/NF with optimum d-band center for anion exchange membrane water electrolyzer0 aSelfsupported superhydrophilic interconnected nanospikes and par cMAR0 v93 a

There is an imperative need for highly efficient electrocatalysts for cost-effective hydrogen production. Herein, a self-supported, hybrid composite as a bifunctional electrocatalyst is introduced. This is achieved by in situ growth of MoS2-Ni3S2 on nickel foam (NF), designated as MoS2-Ni3S2/NF, synthesized by a facile one-step hydrothermal synthesis method. MoS2-Ni3S2/NF exhibits low overpotentials of only 187 and 146 mV for OER and HER, respectively, to achieve a current density of 10 mA cm-2 in 1 M KOH. The practical application of the designed bifunctional electrocatalyst is verified by constructing the MoS2-Ni3S2/NF || MoS2-Ni3S2/NF symmetrical membrane electrode assembly (MEA) of 4 cm2 working area for the anion exchange membrane water electrolyzer. The system shows continuous electrolysis for the monitored 48 h duration. For OER, an optimum d-band center of -1.66 eV for the heterostructure is calculated from the Density Functional Theory (DFT) studies. The factors like the unique structure of the electrocatalyst, enhanced hydrophilicity, improved electrochemically accessible number of sites (ECASs), and optimum d-band center, are expected to be the primary contributors to the system's improved performance. Thus, the present finding unveils a straightforward synthesis approach for creating a stable electrocatalyst for advancing commercial water electrolysis in the realm of renewable electrochemical energy conversion.

10aAEM10ad-band center10aelectrolyzer10aHER10aOER1 aKumar, Yogesh1 aBarik, Sidharth1 aSamudre, Nikhil, S.1 aKharabe, Geeta, Pandurang1 aChauhan, Inderjeet1 aManna, Narugopal1 aBhat, Suresh1 aKurungot, Sreekumar uhttps://library.ncl.res.in/content/self-supported-super-hydrophilic-interconnected-nanospikes-and-particles-mos2-ni3s2nf02263nas a2200217 4500008004100000022001400041245014400055210006900199260000800268490000700276520145500283653002101738653000801759653002401767653002701791100002101818700002001839700002401859700003101883856013101914 2025 eng d a1613-681000aSynthesis framework for designing PtPdCoNiMn high-entropy alloy: a stable electrocatalyst for enhanced alkaline hydrogen evolution reaction0 aSynthesis framework for designing PtPdCoNiMn highentropy alloy a cJAN0 v213 a

High entropy alloys (HEAs) are an emerging class of advanced materials characterized by their multifunctionality and potential to replace commercial catalysts in electrocatalytic water splitting. The synergy among the various alloyed elements in HEAs makes them particularly promising for applications in electrocatalysis. However, preparation of HEA via bottom-up approaches by avoiding the formation of mono, di, and tri metallic alloys in the nanoscale is challenging. This aspect is addressed, in this study by exploring the logical selection of solvents, reducing agents, and capping agents, along with their relative fractions, in the solvothermal synthesis of the HEA comprising platinum-palladium-cobalt-nickel-manganese (PtPdCoNiMn). It is established that the reducing capabilities of both the solvent and reducing agent are crucial for the reduction of each metal to form a single-phase HEA. The synthesized HEA (20 wt.%)/functionalized carbon (FC) demonstrates excellent performance as an HER catalyst, exhibiting a low overpotential of 48.7 mV at -10 mA cm-2 in an alkaline electrolyte. This performance is characterized by high reaction kinetics and stability at elevated current densities. Furthermore, the catalyst shows impressive performance in both simulated and actual seawater. This development reduces the reliance on platinum while enhancing the long-term durability and catalytic efficiency of the electrocatalyst.

10aelectrocatalysts10aHER10ahigh entropy alloys10asolvothermal synthesis1 aChandran, Athira1 aSahoo, Sudeshna1 aSingh, Ashutosh, K.1 aPrasad, Bhagavatula, L. V. uhttps://library.ncl.res.in/content/synthesis-framework-designing-ptpdconimn-high-entropy-alloy-stable-electrocatalyst-enhanced