Tuning structures and catalysis performance of two-dimensional covalent organic frameworks based on copper phthalocyanine building block and phenyl connector.

Based on the experimentally reported stable and conductive two-dimensional covalent organic frameworks with copper phthalocyanine (CuPc) as building block and cyan substituted phenyl as connector (CuCOF-CN) as an electrocatalyst for CO reduction reaction (RR), first principle calculations were performed on CuCOF-CN and its analog with the CN being replaced by H (CuCOF). Comparatively studied on the crystal structures, electronic properties, and CORR performance of the two catalysts found that CuCOF has reduced crystal unit size, more positive charge on Cu and CuPc segments, smaller band gap, and lower reaction barrier for CO RR than CuCOF-CN. CuCOF is proposed to be good potential electrocatalyst with good environment friendliness.

The oxygen evolution reaction on cobalt atom embedded nitrogen doped graphene electrocatalysts: a density functional theory study.

The oxygen evolution reaction (OER) is essential for the development of renewable energy conversion and storage technologies. Eight N-doped graphenes containing variable numbers of embedded cobalt atoms (Co-NG, = 1-4, = 1-3, where represents the number of embedded Co atoms and represents different configurations) were designed and their OER electrocatalytic activities were systematically studied through density functional theory calculations. The significant roles of the number of Co atoms and their configuration in their OER performance were discussed in detail.