Nonaqueous Li-O₂ and Na-O₂ batteries are promising next-generation energy storage devices due to the outstanding energy density. Nevertheless, the current issue needed to be conquered is the sluggish electrochemical reactions, which can count on the choice of an active catalyst. This work theoretically investigates the two-dimensional (2D) double-layer honeycomb (DLHC) AlP as a cathode catalyst for Li-O₂ and Na-O₂ batteries. It is found that the DLHC AlP can lead to the O₂ dissociation at the specific catalytic site with a low energy barrier. Different electrochemical reduction paths are proposed for understanding the discharge process. It is predicted that LiO₂ and Li₂O₂ are the major products in Li-O₂ batteries, and the discharge and charge overpotentials are predicted to be less than 0.68 V; while both NaO₂ and Na₂O₂ are the possible products in Na-O₂ batteries, and overpotentials are less than 0.27 V for charge and 0.43 V for discharge. The DLHC AlP can provide strong affinities to intermediate products, and the adsorption causes a local reversible phase transition with the formation of Al-O bonds. Our work suggests the DLHC AlP is a promising catalyst to promote energy efficiency for nonaqueous Li-O₂ and Na-O₂ batteries.

非水Li-O ₂和Na-O ₂电池由于出色的能量密度而成为有前途的下一代储能设备。尽管如此，当前需要解决的问题是缓慢的电化学反应，这可以依靠选择活性催化剂来解决。这项工作从理论上研究了二维（2D）双层蜂窝（DLHC）AlP作为Li-O ₂和Na-O ₂电池的阴极催化剂。发现DLHC AlP可以以低能垒导致在特定催化部位的O ₂离解。为了理解放电过程，提出了不同的电化学还原途径。据预测，LiO ₂和Li ₂O ₂是Li-O ₂电池的主要产品，预计放电和充电超电势将低于0.68 V；O _2是锂电池的主要产品。NaO ₂和Na ₂ O ₂都是Na-O ₂电池的可能产物，充电时的过电势小于0.27 V，放电时的过电势小于0.43V。DLHC AlP可以提供对中间产物的强亲和力，并且吸附会导致局部可逆相变，并形成Al-O键。我们的工作表明，DLHC AlP是提高非水Li-O ₂和Na-O ₂电池能效的有前途的催化剂。