Activation of Oxygen Reduction Reaction on Carbon Supported Ni-Based Complexes,ChemistrySelect

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Activation of Oxygen Reduction Reaction on Carbon Supported Ni-Based Complexes
ChemistrySelect ( IF 1.9 ) Pub Date : 2021-09-09 , DOI: 10.1002/slct.202101231
Yashwant P. Kharwar ₁ , Tamilselvi Gurusamy ₁ , Sudip Mandal _{1,

2} , Kothandaraman Ramanujam ₁

Affiliation

There are unremitting efforts towards developing an effective oxygen reduction reaction (ORR) catalyst as it is seminal for the commercially viable energy conversion and storage devices such as fuel cell and metal-air batteries. In this study, three carbon-supported Ni-based coordination complexes; Ni-phen/AC, Ni-bpy/AC and Ni-bimz/AC (where phen=1,10- phenanthroline, bpy=2, 2′-bipyridine and bimz=benzimidazole) were explored for ORR. Among these, Ni-bimz forms a 1D-polymer chain via a succinate bridge, and these chains are stacked by the π-π interactions and hydrogen bonding. The ORR potentials of these catalysts were studied using cyclic voltammetry technique with a rotating ring disk electrode system, and oxygen adsorption energies (E_ad) onto these complexes were calculated using density functional theory (DFT) analysis. The highest onset potential of 0.89 V vs. RHE was observed for Ni-bimz/AC, whereas 0.88 V and 0.86 V vs. RHE for Ni-phen/AC and Ni-bpy/AC catalysts, respectively. The E_ad value for O₂ via side-on and end-on mode over Ni-phen, Ni-bpy, and Ni-bimz complexes, were calculated. The highest negative E_ad value of −25.53 eV via side-on mode was observed for Ni-bimz complex.

中文翻译：

碳负载镍基配合物的氧还原反应活化

开发有效的氧还原反应 (ORR) 催化剂一直在不懈努力，因为它对商业上可行的能量转换和存储设备（如燃料电池和金属空气电池）具有开创性意义。在本研究中，三种碳负载的镍基配位配合物；研究了 Ni-phen/AC、Ni-bpy/AC 和 Ni-bimz/AC（其中 phen=1,10-菲咯啉，bpy=2，2'-联吡啶和 bimz=苯并咪唑）的 ORR。其中，Ni-bimz 通过琥珀酸桥形成一维聚合物链，这些链通过 π-π 相互作用和氢键堆叠。使用循环伏安法技术和旋转环盘电极系统研究了这些催化剂的 ORR 电位和氧吸附能 ( E _ad) 对这些复合物的计算使用密度泛函理论 (DFT) 分析。0.89 V与0.89 V 的最高起始电位。对于 Ni-bimz/AC 观察到 RHE，而 0.88 V 和 0.86 V与. 分别用于 Ni-phen/AC 和 Ni-bpy/AC 催化剂的 RHE。计算了在 Ni-phen、Ni-bpy 和 Ni-bimz 复合物上通过侧向和端向模式O ₂的E _ad值。对于 Ni-bimz 复合物，通过侧向模式观察到最高的负E _ad值 -25.53 eV。

更新日期：2021-09-10

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