Solar energy paper index
Sr <sub>2</sub> NiMo <sub>1-x</sub> W <sub>x</sub> O <sub>6</sub> (x = 0.0, 0.5, and 1.0): Promising materials for water-splitting (hydrogen production/oxidation) and thermoelectric energy conversion
One-line summary
A solar energy research paper on Sr <sub>2</sub> NiMo <sub>1-x</sub> W <sub>x</sub> O <sub>6</sub> (x = 0.0, 0.5, and 1.0): Promising materials for water-splitting (hydrogen production/oxidation) and thermoelectric energy conversion.
Engineering notes
Engineering notes will be added by the Power for Solar editorial team.
Chinese explanation / 中文解读
中文解读待补充：本站会优先为光伏效率、钙钛矿太阳能电池、储能技术、太阳能热利用、BIPV、并网技术等高价值论文补充中文说明。
Original abstract
Abstract The increasing demand for multifunctional materials, capable of addressing challenges in energy, environmental sustainability, and electronics, has stimulated considerable interest in double perovskite oxides (DPOs). In this regard, spinpolarize density functional theory is employed to conduct a comprehensive study of Sr2NiMo1-xWxO 6 (x = 0.0, 0.5, and 1.0), focusing on its structural, mechanical, thermodynamic, electronic/magnetic, photocatalytic, and thermoelectric aspects.All investigated compositions are found to crystallize in a tetragonal phase, exhibiting strong thermodynamic, dynamical, and mechanical stabilities. The calculated electronic structure reveals a semiconducting indirect band gap of 2.08/1.61/2.54 eV for x = 2.08/1.61/2.54, demonstrating effective control of electronic features via W-incorporation. Additionally, all the structures hold antiferromagnetic spin orderings due to favorable anti-alignment of Ni spin moments. The analysis of band edge alignment reveals that x = 0.0 and 1.0 compositions are capable of driving both hydrogen and oxygen evolution reactions, making them viable for water splitting, whereas x = 0.5 remains active only for oxidation. Thermoelectric analysis further reveals excellent high-temperature performance owing to a high figure of merit of 0.72/0.73/0.82 at 1000 K for x = 0.0/0.5/1.0, supported by a high Seebeck coefficient (172/180/184 µV/K) and reduced lattice thermal conductivity (0.22/0.18/0.15 W/mK). Thus, these findings demonstrate that W substituted at the Mo-site effectively tunes the multifunctional responses of Sr2NiMoO6, establishing it as a strong candidate for hydrogen production, waste heat recovery, and thermoelectric power generation.
Links and sources
Need this topic turned into a technical roadmap?
Power for Solar can prepare a custom solar energy literature review, simulation code map, dataset map, and B2B photovoltaic technology assessment.
Request B2B research
Comments