文献类型：期刊文献

英文题名：Machine learning potentials reveal non-equilibrium dynamics in hydrocyclone degassing for boosting photocatalytic hydrogen production

作者：Thou, Fanghe[1];Yang, Danhui[1];Cao, Jiazhen[2];Pang, Chenhong[1];Yin, Chaojie[3];Wu, Jiang[4];Ma, Mingze[5];Tian, Chengcheng[1];Li, Jianping[6];Wang, Hualin[1];Xing, Mingyang[1,2];Lv, Wenjie[1]

机构：[1]East China Univ Sci & Technol, Natl Engn Res Ctr Ind Wastewater Detoxicat & Resou, Shanghai 200237, Peoples R China;[2]East China Univ Sci & Technol, Inst Fine Chem, Sch Chem & Mol Engn, Shanghai 200237, Peoples R China;[3]Tongji Univ, Sch Automot Studies, Shanghai 201804, Peoples R China;[4]Shanghai Univ Elect Power, Coll Energy & Mech Engn, Shanghai 200090, Peoples R China;[5]Nanjing Univ Aeronaut & Astronaut, Coll Gen Aviat & Flight, Liyang 213300, Peoples R China;[6]Sichuan Univ, Coll Carbon Neutral Future Technol, Chengdu 610207, Peoples R China

年份：2027

卷号：400

外文期刊名：APPLIED CATALYSIS B-ENVIRONMENT AND ENERGY

收录：;WOS:【SCI-EXPANDED(收录号:WOS:001814805200001)】；

基金：This research was supported by the sponsorship of the National Natural Science Foundation of China (Grant No. 22521201) .

语种：英文

外文关键词：Non-equilibrium dynamics; Machine learning potentials; Hydrocyclone degassing; Photocatalytic hydrogen production; Nanobubble detachment

摘要：Solid-liquid interfacial nanobubbles create a critical bottleneck for scalable photocatalytic hydrogen production by hindering mass transfer and light absorption. To elucidate the microscopic mechanisms of bubble retention, we employed machine learning potentials based non-equilibrium molecular dynamics. Simulations reveal that the bubble detachment process is governed by the competition between polarization-induced adsorption and hydrodynamic shear drag, exhibiting significant size dependence. While larger bubbles are stripped away, subcritical nanobubbles remain trapped within intrinsic pores because the upward detachment force provided by shear flow is insufficient to overcome polarization attraction. This confrontation manifests as a quantifiable velocity flux deficit in the velocity profile. Translating these insights to the reactor scale, we integrated a degassing hydrocyclone photocatalytic hydrogen system. Consistent with predictions, the device refreshes the catalyst surface boundary layer, increasing steady-state hydrogen evolution by 15.9% and shortening the induction period by 0.6 h. Furthermore, an efficiency plateau observed in linear flow-ramp experiments corroborates the theoretical shear-adsorption dynamic equilibrium, confirming that performance is limited by the persistent adhesion of subcritical nanobubbles entrapped in intrinsic pores. These findings provide a mechanistic foundation and a design blueprint for industrial-scale photocatalytic hydrogen production.