Optical and electronic configuration of a novel semiconductor-silver nitroprusside for enhanced electrocatalytic and photocatalytic performance

Sibsankar Rahut; Awinash Bharti; Jayanta Kumar Basu

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Optical and electronic configuration of a novel semiconductor-silver nitroprusside for enhanced electrocatalytic and photocatalytic performance

机译：光学和电子排布的一部小说为增强semiconductor-silver硝普酸electrocatalytic以及光催化性能

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This study presents a novel n-type semiconductor material, silver nitroprusside, possessing a π-acceptor ligand bridged octahedral geometry with a poor spin state metal ligand charge transfer effect. The electronic construction and optical transition properties of the excited state were predicted from the firstprinciples calculations and configuration interaction singles (CIS) calculations, respectively, so as to reinforce the experimental result. The material was found to be a low band gap (1.65 eV) semiconductor photocatalytic material. Visible light photocatalytic test was conducted to study the degradation of an antibiotic drug, chloramphenicol. Linear sweep voltammetry also displayed a very good electrocatalytic oxygen evolution reaction (OER) performance with a measured current density of 60 mA cm~(-2) at an overpotential of 370 mV, which is beneficial for photocatalysis. Our exploration can help improve semiconductor based coordination complexes for application in photocatalysis and electro-catalysis. The main novelty of this research study lies in recommending the incorporation of conjugated π ligands in transition metal complexes as a methodology to fabricate efficient photoelectrodes or photocatalysts.

机译：本研究提出了一种新颖的n型半导体材料、硝普酸银、拥有一个π受体配体桥接的八面体几何金属配体电荷与一个贫穷的自旋状态转移的效果。光学过渡兴奋的属性从firstprinciples状态预测计算和组态相互作用单打(CIS)的计算,分别为,加强实验结果。材料被发现低带隙(1.65 eV)半导体光催化材料。光催化测试进行了研究一种抗生素药物的降解,氯霉素。显示一个非常好的electrocatalytic氧气进化反应(OER)性能测量电流密度马60厘米~(2)在一个370 mV的超电势,这是有益的光催化作用。基于半导体的协调配合物在光催化应用和electro-catalysis。研究在于推荐将共轭π配体过渡金属配合物作为一种方法论制造高效光电极或论文的。

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来源
《Catalysis science & technology》 |2017年第24期|6092-6100|共9页
作者
Sibsankar Rahut; Awinash Bharti; Jayanta Kumar Basu;
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作者单位

Department of Chemical Engineering, Indian Institute of Technology, Kharagpur- 721302, India;

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正文语种英语
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关键词
Coordination compounds; configuration interactions; Current densityresearch reportexcited statesNitroprussideBand gapopticalExplorationSemiconductor materialsTransition metal complexesElectronicsPolarizationPhotocatalysts;

机译：协调化合物;配置当前densityresearch交互;reportexcited statesNitroprussideBandgapopticalExplorationSemiconductormaterialsTransition金属complexesElectronicsPolarizationPhotocatalysts;

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Optical and electronic configuration of a novel semiconductor-silver nitroprusside for enhanced electrocatalytic and photocatalytic performance

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