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Author: search.filters.author.Kaewmaraya, T.

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    Revealing the binding mechanism of redox intermediates in sodium–sulfur batteries by two-dimensional Janus monolayers
    (2023-11-30)
    Kaewmaraya, T.
    ;
    Thatsami, N.
    ;
    Tangpakonsab, P.
    ;
    Klinkla, R.
    ;
    Kotmool, K.
    Ultrahigh theoretical energy density and naturally abundant electrode materials (i.e., sodium and sulfur) have rendered room-temperature sodium-sulfur batteries (Na-SBs) to be the emerging alternative for the large-scale applications. Nevertheless, rapid capacity decay caused by the shuttle effect, poor electrical conductivity of sulfur, and sluggish electrochemistry pose major obstacles to achieving commercial viability. Herein, we have proposed a new functionality of Janus-type transition metal dichalcogenides (TMDs) as cathode hosting materials to resolve the mentioned hindrances. Based on density functional theory (DFT), this work reports the interfacial interactions of sodium polysulfides (Na<inf>2</inf>S<inf>n</inf>) and a series of Janus MSX (M = Mo, W and X = Se, Te), electronic properties, and the crucial parameters of the electrochemical reaction. Among MSX, we find that MoSTe binds with Na<inf>2</inf>S<inf>n</inf> via chemical Na–S bonds causing the strongest binding energies (−1.18 to −2.48 eV) which are greater than do the electrolytes (−0.20 to −0.98 eV), thus effectively alleviating the shuttle effect. This immense binding is attributed to the magnified polar nature of MoSTe which intensifies the Na<inf>2</inf>S<inf>n</inf>–MoSTe interaction. Moreover, the charge accumulation in MoSTe as donated by Na<inf>2</inf>S<inf>n</inf> maximizes the electronic conductivity of MoSTe to improve the charge transport during the redox process. Importantly, this material facilitates the overall reversible electrochemical reactions by lowering the energy barriers of conversions among the redox intermediates in the sulfur reduction reaction (SRR), the decomposition barrier of final discharge product Na<inf>2</inf>S, and diffusion barrier of Na<sup>+</sup> ions. Hence, Janus MoSTe offers the manifold benefits for boosting the efficiency of Na-SBs.
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    Ultrahigh hydrogen storage using metal-decorated defected biphenylene
    (2023-08-30)
    Kaewmaraya, T.
    ;
    Thatsami, N.
    ;
    Tangpakonsab, P.
    ;
    Kinkla, R.
    ;
    Kotmool, K.
    Hydrogen (H<inf>2</inf>) energy has emerged as a principal contender for renewable green energy applications because of the ultra-high energy density and natural abundance. The implementation of this prospective technology necessitates the ultra-high capacity of H<inf>2</inf> storage mediums. This work reports the exceptional H<inf>2</inf> storage capacities of two-dimensional (2D) carbon allotrope biphenylene (BPL) functionalized by Li, Na, K, and Ca. The combined theoretical approaches including the density functional theory (DFT), ab-initio molecular dynamics (AIMD), maximally localized Wannier functions (MLWFs), and thermodynamic analysis were employed to elucidate the storage efficiencies at operationally practical conditions. The findings reveal that pristine BPL decorated by the selected metals are all inefficient for H<inf>2</inf> storage because of the sensitive crystal instability caused by the energetic aggregation of the metallic dopants. On the other hand, point-defected BPL resolves this issue because it adequately magnifies the binding energies with all the decorated metals via the highly ionic bonds. Crucially, these binding energies exceed the cohesive counterparts of the parental metal bulks, consequently stabilizing the crystal integrity. Intriguingly, the Li- and Na-decorated divacancy BPL retain the ultimate H<inf>2</inf> storage capacities of 6.76 wt% and 6.66 wt% at the practical temperature and pressure, respectively, surpassing the goal value of 5.50 wt% to be achieved by 2025. Hence, metal-functionalized BPL are conclusively the promising carbon materials for the H<inf>2</inf> storage functionality.