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基于人工智能的描述符预测合金催化材料形成能 被引量:1
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作者 李健聪 王泰然 +3 位作者 舒武 胡素磊 欧阳润海 李微雪 《中国科学技术大学学报》 CAS CSCD 北大核心 2020年第6期844-851,共8页
合金材料因其丰富可调的几何结构和电子性质,在催化和材料科学领域得到了广泛的应用.其中合金形成能作为一个重要的物理量,对合金材料的形成和催化活性有重要影响.近年来,随着人工智能和数据库的发展,利用机器学习的方法研究和设计新的... 合金材料因其丰富可调的几何结构和电子性质,在催化和材料科学领域得到了广泛的应用.其中合金形成能作为一个重要的物理量,对合金材料的形成和催化活性有重要影响.近年来,随着人工智能和数据库的发展,利用机器学习的方法研究和设计新的材料成为新的研究焦点.基于此,通过人工智能的多任务压缩感知算法,结合AB2合金形成能数据库展开了合金形成能描述符和预测研究.首先建立了相应合金形成能的通用描述符,并展开了特征敏感性分析,揭示出合金材料组分的电子性质和几何性质的影响及其相互依赖关系.研究结果显示,该描述符的预测误差低于8.10 kJ·mol^(-1),具有清晰的物理可阐述性,并预测了大量未知合金材料的形成能. 展开更多
关键词 合金形成能 数据库 机器学习 描述符 敏感性分析
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Metal-support interaction controlled migration and coalescence of supported particles 被引量:2
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作者 hu sulei LI Wei-Xue 《Science China(Technological Sciences)》 SCIE EI CAS CSCD 2019年第5期762-772,共11页
The particle migration and coalescence(PMC) kinetics of a supported metal are the main deactivation mechanisms restricting the successful industrialization of nanoparticles, but the theoretical insights regarding thes... The particle migration and coalescence(PMC) kinetics of a supported metal are the main deactivation mechanisms restricting the successful industrialization of nanoparticles, but the theoretical insights regarding these kinetics are lacking. One key issue is the lack of a physical model to predict the effects of metal-support interaction(MSI) on PMC kinetics. In this paper, we report a theoretical study of PMC kinetics and their dependence on MSI. A new particle diffusion model is proposed based on the surface premelting hypothesis that considers the contact angle of a hemispherical particle on the support. Enhanced MSI suppresses PMC by increasing the radius of curvature and the interfacial adhesion energy, even though the accompanying reduction in the geometry factor partially promotes PMC kinetics. The increased surface energy increases the chemical potential of the atoms in the particle, which is conducive to PMC; an increased surface energy also results in enhanced MSI, which suppresses PMC. The competition between these two contradictory effects leads to a critical contact angle where the surface energy has no influence on the diffusion and resulting PMC kinetics. The proposed diffusion theory mode lincluding the effects of the support and the corresponding kinetic simulations, shed light onto the support-dependence of PMC kinetics and provide a foundation for further optimization and design of supported particles with better stability. 展开更多
关键词 particle MIGRATION and COALESCENCE metal-support interaction SUPPORTED PARTICLES diffusion COEFFICIENT SMOLUCHOWSKI
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