Results 61 to 70 of about 1,286 (150)
Rare Metals, Volume 45, Issue 2, February 2026.ABSTRACT Converting CO2 to CH4 under mild conditions is a promising strategy for solving environmental and energy problems, but also a challenge. In this work, the low‐temperature CO2 hydrogenation process over Ni/CeO2 catalysts was significantly accelerated by optimizing the H2 dissociation ability of Ni through the size effect, thus A‐Ni/CeO2 with an
Yu Xie +8 more
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基于第一性原理的SnO2（101）表面对SF6分解气体气敏性能研究
Gaoya dianqi, 2019 通过检测SF6典型分解气体可以诊断出SF6气体绝缘设备早期绝缘故障。二氧化锡（SnO2）是应用广泛的气敏材料,文中采用第一性原理计算并分析了SF6分解气体在SnO2（101）表面的吸附情况,研究SnO2（101）表面对SF6分解气体的气敏性能。通过理论计算,获得了H2S、SF6、SO2、SOF2和SO2F2气体分子在SnO2（101）表面吸附的吸附能、吸附构型、电荷转移、差分电荷密度、态密度、势能图与功函数等表征吸附特性的参量。分析计算结果发现,SnO2（101）对H2S和SO2有很好的选择性和敏感性 ...
许玉斌 +5 more
doaj
Electronic structure and thermal transport properties of Chalcogenide mGeTe•nSb2Te3 compounds [PDF]
, 2015 在信息高速发展和能源加速枯竭的今天，寻找高效的新能源材料和信息存储材料迫在眉睫。在锗（Ge）、锑（Sb）、碲（Te）三元相图中，二元相GeTe和Sb2Te3连线上的一系列mGeTe•nSb2Te3（简称GST）化合物既是高效的热电转换材料，同时又能利用快速相变存储数据，具有非常广阔的应用前景。无论是作为相变存储材料还是热电材料，GST化合物中的热传导是影响其使用性能的至关重要的因素。材料的热传导是一个非常复杂的过程，研究者至今仍在寻找一种高效、准确、低成本和普适的测量方法。受限于测量技术 ...
潘元春
core
Rare Metals, Volume 45, Issue 2, February 2026.ABSTRACT The covalent bonds at heterojunction interfaces enable more efficient charge carrier separation than traditional weakly coupled heterojunctions, with enhanced photocatalytic performance for organic wastewater purification. The interfacial covalent bonds drive energy band reorganization, rendering the conventional independent band edge ...
Jing‐Yu Ren +5 more
wiley +1 more source
Rare Metals, Volume 45, Issue 2, February 2026.ABSTRACT The sluggish kinetics of the oxygen reduction reaction (ORR) necessitate developing oxygen electrodes with enhanced electrocatalytic activity for practical zinc–air battery applications. In this study, an iron‐doped copper sulfide electrocatalyst (CuFeNS‐PNC) anchored on metal–organic framework‐derived carbon substrates was designed, featuring
Taichong Chitboonyakasem +4 more
wiley +1 more source
A DFT Study on C-H Bond Activation of Methane by CeO2 and CeO2-doped with Metal Cations [PDF]
, 2015 甲烷是天然气的主要成分，是燃料和化学品中非常出色的原材料，但甲烷又是非常稳定的分子，其活化常需较高的温度，因此，研究有效活化甲烷，特别是较低温下转化甲烷的催化剂，具有理论和实际的研究意义。近年来，研究表明二氧化铈基纳米催化剂具有良好的低温活化甲烷性能，但其活性中心本质和活化机理尚不很清楚。为此，我们采用密度泛函理论(DFT)方法，对二氧化铈及掺杂不同金属阳离子的二氧化铈体系活化甲烷C-H进行了计算研究。其主要研究内容和结果如下： 1.以(CeO2)m(m=1-3)团簇为模型对甲烷C ...
陈蓉芳
core
Rare Metals, Volume 45, Issue 1, January 2026.ABSTRACT Developing efficient and sustainable energy conversion technologies is crucial for addressing the global energy and environmental challenges. As a promising clean energy conversion strategy, the electrocatalytic methanol oxidation coupled with cathodic hydrogen production provides a pivotal path to solve the above problems.
Tao Chen +4 more
wiley +1 more source
Zhongguo youzhi为了促进国内橄榄油市场的健康发展，对掺伪同样存在天然类胡萝卜素的低温压榨菜籽油的特级初榨橄榄油进行了定量鉴别研究。采用共聚焦拉曼光谱技术对不同掺伪浓度油样进行测试，基于密度泛函理论对油样的拉曼光谱峰的归属进行了理论分析，并对拉曼光谱数据进行主成分分析（PCA），然后利用支持向量机（SVM）构建PCA-SVM模型。另外，对PCA-SVM模型的检出限进行了研究。结果表明：特级初榨橄榄油与低温压榨菜籽油的拉曼光谱存在一定差异，最明显的光谱差异主要集中在谱峰1 008、1 161、1 528 cm-1和谱段2 ...
彭楠1，方俊1，毛潭2 PENG Nan1, FANG Jun1, MAO Tan2
doaj +1 more source
符合独立五元环规则的C100（417）Cl28形成机理的密度泛函理论研究 [PDF]
, 2018 实验上捕获到C100（417）Cl28,但其形成机理仍不清楚。本文采用密度泛函理论（DFT）方法研究了生成C100（417）Cl28的反应机理,考虑了可能的经Stone-Wales（SW）转化、直接氯化和来自于骨架转变等反应路径。结果表明:C100（417）Cl28形成的最主要来源是通过C102（603）骨架转变,即经历氯化、C2失去和SW转变而来。该结果能很好解释实验结果,对富勒烯氯化物的合成提供了理论依据。国家自然科学基金(21573182)资助项目~
尹凡华, 谭凯
core
Rare Metals, Volume 45, Issue 1, January 2026.ABSTRACT Deep eutectic solvents (DESs) have displayed a significant potential in green recycling of spent lithium‐ion batteries (LIBs) cathode materials. In this study, we proposed a computational screening strategy based on the binding energy and hydrogen bonding performance via density functional theory and molecular dynamic calculation, achieving a ...
Yang Chen +7 more
wiley +1 more source