A new Cu(I) catalyzed CO₂ transformation is investigated by using density functional theory. The new copper-catalyzed CO₂ transformation utilizes the negative ions H^-/OH^- of the complex CuH/CuOH with the ligand 6,6’’-bis(2,4,6-trimethylanilido) terpyridine (H₂^TpyNMes), unlike the conventional coordination of CO₂ to Cu. We find that the inactive CO₂ can react with negative ions H^-/OH^- through a nucleophilic reaction to obtain respective product HCOOH/H₂CO_3, and the predicted rate-determining free energy barriers are 8.38 and 24.31 kcal/mol for negative ions H^- and OH^-, respectively. We expect that this work can provide an alternative of the CO₂ transformation.

利用密度泛函理论研究了一种新的Cu（I）催化的CO ₂转化。新的铜催化CO ₂转化利用负离子H ^- / OH ^-复杂CUH / CuOH的与配体6,6“” -二（2,4,6- trimethylanilido）三联吡啶（H _2个^TpyNMes），不像传统的CO ₂与Cu的配位。我们发现，失活CO ₂可以与负离子H反应^- / OH ^-通过亲核反应，得到相应的产物HCOOH / H ₂ CO _3，和预测速度确定自由能障碍是8.38和24.31千卡/摩尔为负离子H ^-和OH ^- ，分别。我们希望这项工作可以为CO ₂转化提供替代方案。