Based on the above computational protocol, many computational investigations have been performed to unambiguously understand the capability of experimentally synthesized 2D polymers to photocatalyze HER and OER (Box 2), and to computationally predict potential 2D polymers that can well facilitate overall water splitting . For example, 1,3-diyne-linked conjugated microporous polymer nanosheets (CMPNs) prepared by oxidative coupling of terminal alkynes were demonstrated to be efficient photocatalysts for overall pure water (pH = 7) splitting .