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首页> 外文期刊>RSC Advances >Systematic study of transition-metal (Fe, Co, Ni, Cu) phthalocyanines as electrocatalysts for oxygen reduction and their evaluation by DFT
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Systematic study of transition-metal (Fe, Co, Ni, Cu) phthalocyanines as electrocatalysts for oxygen reduction and their evaluation by DFT

机译：过渡金属（Fe，Co，Ni，Cu）酞菁作为氧气催化剂的系统研究及DFT的评价

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In this work, a facile approach is reported to prepare a series of transition-metal phthalocyanines (TMPc) supported on graphitized carbon black (TMPc/GCB, TM: Fe, Co, Ni and Cu) as oxygen reduction reaction (ORR) electrocatalysts, via π–π interaction self-assembly. Through transmission electron microscopy (TEM), Raman spectroscopy and UV spectroscopy, it was found that TMPc was coated on graphitized carbon black with non-aggregated morphology. The catalytic activity, both in terms of the onset potential (0.98 V to 0.76 V) and half-wave potential (0.90 V to 0.55 V) follows the trend of FePc/GCB > CoPc/GCB > CuPc/GCB > NiPc/GCB. However, the catalytic durability follows the decreasing order of NiPc/GCB > CoPc/GCB > FePc/GCB > CuPc/GCB. To better elucidate the ORR catalytic mechanism for TMPc/GCB, we employed density functional theory (DFT) calculations and drew the following conclusions: (i) the –O _(2) adsorption is the major step to determine the ORR catalytic activity; (ii) the way O _(2) is adsorbed on TMPc is the key point affecting the Tafel slope; (iii) the –H _(2) O _(2) desorption determines the transfer electron number; and (iv) the –OH desorption and the central metal atom removal leads to the damage affecting catalytic durability.
机译：在这项工作中，据报道了一种容易方法，用于制备支撑在石墨化炭黑（TMPC / GCB，TM：Fe，Co，Ni和Cu）上的一系列过渡金属酞菁（TMPC），作为氧还原反应（ORR）电催化剂，通过π-π相互作用自组装。通过透射电子显微镜（TEM），拉曼光谱和UV光谱，发现TMPC在石墨化炭黑上涂有非聚集形态。在起始电位（0.98V至0.76V）和半波电位（0.90V至0.55V）方面，催化活性遵循FEPC / GCB> COPC / GCB> CupC / GCB> NIPC / GCB的趋势。然而，催化耐久性遵循NIPC / GCB> COPC / GCB> FEPC / GCB> CUPC / GCB的降低顺序。为了更好地阐明TMPC / GCB的ORR催化机制，我们使用密度函数理论（DFT）计算，并制定了以下结论：（i）-O_（2）吸附是确定ORR催化活性的主要步骤; （ii）o _（2）被吸附在TMPC上的方式是影响TAFEL坡度的关键点; （iii）-h _（2）o _（2）解吸决定转移电子数; （iv） - oh解吸和中央金属原子去除导致影响催化耐久性的损伤。

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