Author

Tanveer Hussain

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Aug 2026

MoS2/C12A7:e− Electride Heterostructure as a Bifunctional Cathode Host for Polysulfide Immobilization and Accelerated Sulfur Conversion in Na─S Batteries

The commercial viability of room-temperature sodium-sulfur (RT-Na/S) batteries remains primarily hindered by the shuttle effect and the sluggish redox kinetics of the sulfur reduction reaction (SRR). The heterostructure materials are promising electrocatalyst candidates that empower advanced RT-Na/S batteries. Herein, we report a cathode design that uses the MoS2/C12A7:e− electride heterostructure as a sulfur cathode host to address these issues. Based on density functional theory (DFT) and molecular dynamics (MD) simulations, we find that coupling MoS2 with highly conductive C12A7:e− significantly enhances the cathode-host functionality beyond that of the pristine MoS2. The presence of C12A7:e− induces atomic rearrangements in MoS2, which consequently modulates the surface polarity of exposed S atoms, thereby strengthening the interaction with the Na atoms in heteropolar sodium polysulfides (Na2Sn; n = 1, 2, 4, 6, 8). The resulting Na─S chemisorption between Na2Sn species and the MoS2/C12A7:e− heterostructure is sufficiently strong to exceed Na2Sn−electrolyte interactions, effectively suppressing polysulfide dissolution and mitigating the shuttle effect. Electronic structure analysis further reveals that the enhanced chemisorption originates from pronounced Na-3s and S-3p orbital interactions. Importantly, this intensified host−polysulfides interaction also promotes the SRR by lowering the Gibbs free-energy changes during Na2Sn conversion. These theoretical findings propose the MoS2/C12A7:e− heterostructure as a potential bifunctional cathode host that simultaneously immobilizes sodium polysulfides and accelerates sulfur redox kinetics in RT-Na/S batteries.

N. Thatsami, Ali Hassan, Pornsawan Sikam et al. · ACS Applied Energy Materials · 0 citations

Open access Jul 2026

Selective Production of Methanol via Bidentate Coordination of an Intermediate on the Dual‐Atom Electro‐Catalyst

Electrochemical CO2 reduction offers a route to produce liquid fuels such as methanol; however, strong competition from hydrogen evolution and limited control over key reaction intermediates lead to low single‐product selectivity and poor stability under operating conditions. Heteronuclear dual‐atom catalysts (DACs) have shown great promise in this regard because two neighboring catalyst atoms can cooperatively bind and polarize oxygenated intermediates. Despite these attractive features, DACs often struggle to stabilize the right early intermediate for methanol, so CO2 protonation defaults back to *COOH (and then *CO), which breaks methanol selectivity. Here, we utilize DAC systems stabilized on a carbon nitride (C3N4) framework to resolve this mechanistic bottleneck at the molecular level using density functional theory and constrained molecular dynamics simulations. A Sn–N2/Cu–N2 DAC embedded in a C3N4 framework, coupled to an explicit aqueous interface and evaluated under an applied potential, is shown to favor methanol formation through a six‐electron *OCHO pathway. The neighboring Sn and Cu sites synergistically stabilize a bidentate *OCHO intermediate through Sn─O p‐orbital interactions, while suppressing formation of *COOH. The results provide a clear design rule for methanol‐selective CO2RR: enforce cooperative bidentate binding that locks in *OCHO and redirects the first protonation step away from *COOH and toward methanol.

Imran Muhammad, Danish Khan, Tanveer Hussain et al. · Small Methods · 0 citations