Kumar Nikhil, Rom Tanmay, Mallick Bidyut, Kaushik Rahul, Ghosh Amrita, Babu P D, Panda Swarup K, Paul Avijit Kumar
Department of Chemistry, National Institute of Technology Kurukshetra, Kurukshetra-136119, India.
Department of Applied Science, Galgotias College of Engineering and Technology, Greater Noida, India.
Phys Chem Chem Phys. 2022 Feb 23;24(8):5083-5093. doi: 10.1039/d1cp04082k.
Green and sustainable energy production through renewable sources is an enormously exciting field of research. Herein, we report an A-site lanthanum doped oxygen excess ruthenate (predominantly Ru-ions) double perovskite system, CaLaScRuO (CLSR), as an excellent photocatalyst for water splitting. The well characterized polycrystalline compound shows canted antiferromagnetic (AFM) behavior due to the existence of disordered Ru-ions at the B-site. Based on density functional theory + (Hubbard ) calculations, we have estimated various magnetic exchange interactions and found that the ground state is antiferromagnetic in nature which is in perfect agreement with our experimental results. Detailed analysis of the electronic structure further reveals that the present system belongs to the family of charge transfer semiconductors with an energy gap of ∼0.45 eV. Finally, the material is found to proficiently work for the oxygen evolution reaction (OER) visible-light driven water splitting at neutral pH in an ecofriendly manner.
通过可再生能源实现绿色和可持续能源生产是一个极其令人兴奋的研究领域。在此，我们报道了一种A位镧掺杂的富氧钌酸盐（主要是Ru离子）双钙钛矿体系CaLaScRuO（CLSR），它是一种用于水分解的优异光催化剂。这种经过充分表征的多晶化合物由于B位存在无序的Ru离子而表现出倾斜反铁磁（AFM）行为。基于密度泛函理论 + （哈伯德）计算，我们估算了各种磁交换相互作用，发现基态本质上是反铁磁的，这与我们的实验结果完全一致。对电子结构的详细分析进一步表明，当前体系属于电荷转移半导体家族，带隙约为0.45 eV。最后，发现该材料在中性pH值下以环保方式在可见光驱动的水分解中对析氧反应（OER）有很好的催化效果。
