材料科学
电催化剂
催化作用
氮化物
密度泛函理论
氮气
化学工程
纳米技术
电化学
物理化学
计算化学
电极
有机化学
化学
图层(电子)
工程类
作者
Sourav Paul,Ashadul Adalder,Narad Barman,Ranjit Thapa,Arpan Bera,K.K. Mitra,Uttam Kumar Ghorai
标识
DOI:10.1002/adfm.202408314
摘要
Abstract The Ostwald process, which is producing HNO 3 for commercial use, involves the catalytic oxidation of NH 3 and a series of chemical reactions conducted under severe operating conditions. Due to their energy‐intensive nature, these activities play a major role in greenhouse gas emissions and global energy consumption. In response to the urgent requirements of the global energy and environmental sectors, there is an increasingly critical need to develop novel, highly efficient, and environmentally sustainable methods. Herein, CoPc/C 3 N 4 electrocatalyst, integrating CoPc nanotubes with C 3 N 4 nanosheets, is shown. The CoPc/C 3 N 4 electrocatalyst demonstrates yield rate of 871.8 µmol h −1 g cat −1 at 2.2 V, with corresponding Faradaic efficiency (FE) of 46.4% at 2.1 V, which notably surpasses that of CoPc. Through a combination of experimental investigations and density functional theory (DFT) calculations, this study shows that CoPc anchored on C 3 N 4 effectively simplifies the adsorption and activation of chemically inactive nitrogen molecules. The improved catalytic activity for composite system may be the reason of re‐distribution of charges over the CoPc, tuning the valence orbital of Co center due to the presence of 2D layer of C 3 N 4 . This mechanism significantly lowers the energy barrier required for critical breaking of inert N 2 , ultimately leading to a significant improvement in N 2 oxidation efficiency.
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