Computational insight into electro-catalytic reduction of carbon monoxide by two-dimensional metal-embedded poly-phthalocyanine

The electrochemical conversion of carbon monoxide (CO) to value-added chemical products is promising for carbon utilization and CO removal. Herein we explored the potential of two-dimensional metal-embedded polyphthalocyanines (MPPcs) for electro-catalytic CO reduction reaction (CORR) by computational approach. The CrPPc, MnPPc, CoPPc, and MoPPc are initially screened out as the candidates. Then the optimal reaction pathways and corresponding potential determining steps (PDS) are determined by calculating free energies of all the possible intermediates. Based on our results, the CrPPc, MnPPc, and MoPPc could efficiently reduce CO into methane (CH4), among which the CrPPc exhibits the highest performance. [Display omitted] •The catalytic potential of MPPcs on CORR has been computationally screened.•CrPPc is an ideal candidate as CORR electro-catalyst with CH4 as the product.•CoPPc is capable to reduce CO into HCHO with low limiting potential (−0.14 V).