Zhang Rong, Xiang Bo, Xu Lei, Xia Liru, Lu Chunhua
Institute of Agricultural Facilities and Equipment, Jiangsu Academy of Agricultural Sciences Nanjing 210014 P. R. China.
Key Laboratory of Protected Agriculture Engineering in the Middle and Lower Reaches of Yangtze River, Ministry of Agriculture Nanjing 210014 P. R. China.
RSC Adv. 2019 Jun 27;9(35):20161-20168. doi: 10.1039/c9ra02820j. eCollection 2019 Jun 25.
GdBaCoO (GCBC) has been widely used in various applications because of its unique structural characteristics. However, calcium-doped GCBC materials have not been comprehensively studied in terms of their structure and catalytic properties. Based on the first-principles density functional theory, the structure and electronic density of states were revealed by experiments and simulations. Ca-doping has a great influence on the materials' crystal structure, optical absorption, and catalytic performance. Furthermore, GdCaBaCoO show the best efficiency in the photocatalytic degradation of congo red (CHNNaOS). The presented Ca-doping method affects the overall band structure, electron cloud distribution, and electronic density of states to strengthen the charge-transfer between O-2p and Co-3d orbitals, and Co may be an active site. Our results provide a deep and systematic study on Gd Ca BaCoO based on theoretical calculations and experiments, including analysis of crystal structure, electron distribution, and catalytic performance.
钆钡钴氧化物（GCBC）因其独特的结构特性而被广泛应用于各种领域。然而，钙掺杂的GCBC材料在结构和催化性能方面尚未得到全面研究。基于第一性原理密度泛函理论，通过实验和模拟揭示了其结构和电子态密度。钙掺杂对材料的晶体结构、光吸收和催化性能有很大影响。此外，钆钙钡钴氧化物在刚果红（CHNNaOS）的光催化降解中表现出最佳效率。所提出的钙掺杂方法影响了整体能带结构、电子云分布和电子态密度，以加强O-2p和Co-3d轨道之间的电荷转移，并且钴可能是一个活性位点。我们的结果基于理论计算和实验，对钆钙钡钴氧化物进行了深入系统的研究，包括晶体结构分析、电子分布和催化性能。
