Results 11 to 20 of about 1,642,969 (169)
Gongye shui chuli, 2022 Fenton技术在废水治理方面的应用日益成熟，但反应机理仍不十分明确。目前，对Fenton技术反应机理的研究中，基于密度泛函理论的量子化学计算方法发挥了重要作用。简述了密度泛函理论计算（DFT）在计算精度和速度方面的优势，介绍了可实现密度泛函理论计算的软件的功能及特点。对均相铁基催化剂、非均相铁基催化剂、多种金属混合催化剂等不同种类铁基催化剂的模拟过程进行了简要介绍，综述了密度泛函理论计算在预测类Fenton催化剂特殊结构、模拟不同污染物在不同条件下的降解过程、解释非均相催化剂表面催化机理与催化特性 ...
程凡 +5 more
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He jishu在原子核密度泛函理论框架下，理论预测的不确定度可分为两类：模型内参数不确定度引起的统计误差和模型间系统误差。前者源于参数校准过程中实验数据的误差传递，后者表现为不同模型对同一物理量预测的系统性差异。本文介绍了用于量化这两类不确定度的贝叶斯推断方法，并重点阐述了其两个典型应用：基于机器学习的贝叶斯参数估计在原子核密度泛函参数校准中的应用以及贝叶斯模型平均方法在量化核物质对称能模型间系统不确定度中的应用。
丘 梦莹, 张 振
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Rare Metals, Volume 45, Issue 6, June 2026.ABSTRACT Improving catalytic activity for volatile organic compounds (VOCs) oxidation and enhancing water‐tolerance stability remain challenging in practical applications. Herein, a composite catalyst integrating Pt/CoOx‐NiOx mesoporous nanorods (MNRs) with a phenyltriethoxysilane (PhTES)‐modified surface was fabricated via a facile route for toluene ...
Jiaqin He +13 more
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Rare Metals, Volume 45, Issue 6, June 2026.ABSTRACT NiTi shape memory alloys (SMAs) show excellent performance in vibration damping and corrosion resistance. However, due to low hardness and lack of self‐lubrication, they suffer severe friction and wear during service. Although various strategies including doping and heterostructure design have been proposed, the effects are unsatisfactory.
Huwen Ma +13 more
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Rare Metals, Volume 45, Issue 6, June 2026.ABSTRACT The development of lightweight, high‐attenuation, and broadband carbon‐based electromagnetic wave absorbers is hindered by the intrinsic trade‐off between impedance matching and dielectric dissipation. Herein, we report a facile and scalable synthesis of N‐doped lignin‐derived interconnected porous carbon (Nx‐LIPC) via hydrogen‐bond self ...
Bin‐Peng Zhang +7 more
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Rare Metals, Volume 45, Issue 6, June 2026.ABSTRACT Aqueous zinc‐ion hybrid capacitors (ZICs) bridge the gap between high‐energy batteries and high‐power supercapacitors, yet their performance is fundamentally bottlenecked by the micropore confinement effect in carbon cathodes, which restricts hydrated Zn2+ transport and active site utilization.
Qian Li +12 more
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Rare Metals, Volume 45, Issue 6, June 2026.ABSTRACT LiBH4 has drawn significant attention due to its high theoretical hydrogen storage capacity of 18.5 wt%, yet its practical application is hindered by the harsh dehydrogenation conditions. This paper proposes a strategy integrating ensemble learning with density functional theory (EL–DFT) for rapidly screening modified LiBH4 systems that ...
Zishan Luo +11 more
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Dimensional Assembly Engineering of Ce‐MOF Interfaces for Selective Recognition of Phytic Acid
Rare Metals, Volume 45, Issue 5, May 2026.ABSTRACT Selective molecular recognition is central to chemical sensing yet discriminating structurally similar molecules at complex interfaces remains challenging. Traditional strategies based on tuning size, charge, or binding‐site chemistry often suffer from limited flexibility.
Qiang Miao +7 more
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四川大学学报. 自然科学版, 2012 通过量子蒙特卡罗方法(QMC)利用不同的密度泛函轨道对氮化铝分子及氯化锂分子的结合能进行研究.采用扩散蒙特卡罗方法(DMC)得到氮化铝分子的结合能为2.993 eV,氯化锂分子的结合能为6.694 eV.与其他理论计算相比较,更接近实验得到氮化铝和氯化锂分子的结合能(2.862±0.391 eV和6.646 eV).同时,利用密度泛函理论对氮化铝分子及氯化锂分子的结合能进行研究时发现,利用密度泛函理论计算得到的结合能范围跨度很大且非常不准确.另外,在利用量子蒙特卡罗方法的计算中发现 ...
徐书伟 +3 more
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Rare Metals, Volume 45, Issue 5, May 2026.ABSTRACT The large‐scale application of titanium is limited by its high production costs, as well as its low utilization and recycling rates. Therefore, efficient recovery of titanium scrap offers a viable pathway to reduce its cost. Molten‐salt electrolysis offers a promising route for upcycling titanium scrap, but the conventional method, which ...
Haoyu Fang +4 more
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