Phthalocyanine-supported single-atom catalysts as a promising bifunctional electrocatalyst for ORR/OER: A computational study
Xinyi Li,
Zhongxu Wang,
Zhanhua Su,
Zhifeng Zhao,
Qinghai Cai,
Jingxiang Zhao
Affiliations
Xinyi Li
College of Chemistry and Chemical Engineering, Key Laboratory of Photonic and Electronic Bandgap Materials, Ministry of Education, Harbin Normal University, Harbin 150025, China
Zhongxu Wang
College of Chemistry and Chemical Engineering, Key Laboratory of Photonic and Electronic Bandgap Materials, Ministry of Education, Harbin Normal University, Harbin 150025, China
Zhanhua Su
College of Chemistry, Guangdong University of Petrochemical Technology, Maoming 525000, China
Zhifeng Zhao
College of Chemistry, Guangdong University of Petrochemical Technology, Maoming 525000, China; Corresponding authors.
Qinghai Cai
College of Chemistry and Chemical Engineering, Key Laboratory of Photonic and Electronic Bandgap Materials, Ministry of Education, Harbin Normal University, Harbin 150025, China; Heilongjiang Province Collaborative Innovation Center of Cold Region Ecological Safety, Harbin 150025, China
Jingxiang Zhao
College of Chemistry and Chemical Engineering, Key Laboratory of Photonic and Electronic Bandgap Materials, Ministry of Education, Harbin Normal University, Harbin 150025, China; Corresponding authors.
Developing excellent performance catalysts for the oxygen reduction reaction (ORR) and oxygen evolution reaction (OER) is fundamental for the commercialization of energy transduction and storage equipment. In our works, the potential of plenty of transition metals (TMs) anchored on phthalocyanine (TM-Pc) (TM = Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, Zn, Mo, Ru, Rh, Pd, Ag, Re, Os, Ir, and Pt) as electrocatalysts for the ORR/OER was systematically explored through synthetic density functional theory (DFT) computations. These TM-Pc candidates exhibited high electrochemical stability owing to the intense binding among the anchored TM and the Pc-based substrate. Interestingly, the free energy profiles showed that Ir-Pc can be performed as an outstanding bifunctional electrocatalyst for ORR/OER due to its ultralow overpotentials (ηORR = 0.46 V and ηOER = 0.23 V), which can be reasonably explained by energetic and electronic descriptors. The present findings not only expand the database of single-atom catalysts (SACs), but also open the way for the reasonable design and development of advanced electrocatalysts for renewable energy technology.
