Results 41 to 50 of about 1,280 (148)
Transition metal compounds and alloys: A first-principles investigation [PDF]
, 2015 含过渡金属的化合物与合金在数据存储、光催化和能量存储与转换等领域有重要的应用，主要得益于其特定的电子结构、力学性能等性质。本论文利用基于密度泛函理论的第一性原理计算方法，选取特定的研究体系，系统地探索了过渡金属化合物与合金的电子结构（第三章）、内部原子扩散（第四章）、力学性能（第五章）以及压力与温度对其性质的影响（第六章）。 为了研究缺陷和掺杂对过渡金属氧化物电子结构的调制，我们以SrZrO3为研究对象，首先研究了内部含有有序氧空位和部分无序氧空位体系的电子结构。计算结果表明 ...
郭忠路
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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 first-principles investigation of spin gapless Heusler compounds M2CoA (M = Mn, Ti; A = Al, Si) [PDF]
, 2015 M2CoA型Heusler化合物Mn2CoAl、Mn2CoSi、Ti2CoAl和Ti2CoSi具有独特的电子结构和磁学性质。Mn2CoAl是一种自旋无带隙半导体，其电子结构的一个自旋方向存在能带间隙，另一个相反自旋方向的导带和价带边缘在费米能级相接触，呈现无带隙半导体特性。Mn2CoSi、Ti2CoAl和Ti2CoSi被预测为自旋半金属，其电子结构的一个自旋方向存在能带间隙，另一方面，费米能级贯穿半金属相反自旋方向的能带，呈现金属特性。不管是自旋无带隙半导体还是自旋半金属，载流子都具有极高的自旋极化率 ...
林道斌
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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
Surface and Interfacial Structure Control of Pd and Pt Based Nanomaterials and Their Catalytic Applications [PDF]
, 2016 贵金属纳米材料由于其独特的光学、电学、磁学和催化等性质被广泛应用于能源、环保、食品加工等重要领域。合成纳米新材料，发现新性能容易，但在分子水平上理解其性能本质却很困难。近年来的研究发现，贵金属催化剂的催化活性和选择性与催化剂的表面和界面结构密切相关。因此，制备尺寸、形貌和组成可控的贵金属纳米材料，并深入研究其尺寸、组成、表面结构和界面结构与催化性能之间的构效关系显得尤为重要。本论文的工作主要围绕钯铂纳米材料的表界面调控与催化性能之间的关系展开。全文共分为七章，各章内容概括如下： 第一章 ...
赵小静
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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
A Chemical Model for Genetic Code Origin and Study on the Synthesis of Aryl Phosphine Oxide [PDF]
, 2015 遗传密码子的起源问题是世界上重大的科学问题，一直受到整个科学界关注和探索。从遗传密码子表中分析得出三联体遗传密码子中，氨基酸的编码与遗传密码三联体中间的核苷有直接关系。无机磷作为前生源条件下可能存在的缩合试剂，对研究生命起源过程具有重要意义。 本文建立了简单的化学模型（氨基酸、核苷和磷试剂）。将苯丙氨酸和核苷转变成N,O-BTMS-α-苯丙氨酸和O-TMS-核苷，三氯氧磷作为核苷和氨基酸的活化剂来研究氨基酸成肽与核苷之间的关系，进一步研究密码子起源的化学机理。使用UV和MRM双重定量产物苯丙 ...
王涛
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Rare Metals, Volume 45, Issue 1, January 2026.ABSTRACT Sodium‐ion capacitors (SICs) offer high energy and power density with long cycle life, but developing kinetically compatible electrodes remains challenging. This work developed a simple and sustainable strategy to synthesize homologous carbon electrodes from the inner shells of durian husks (ISDH) for high‐performance SICs.
De‐Bing Yan +7 more
wiley +1 more source
Gaoya dianqi, 2021 SF6/N2混合气体作为目前替代SF6气体的最佳选择之一,已被应用于较多电力设备中作为绝缘介质保证电力系统的安全运行。然而,设备内部不可避免的会出现局部放电等事故导致SF6/N2发生分解,产生绝缘性能较弱的分解产物,监测这些产物的生成对电力系统至关重要。文中基于密度泛函原理对二维材料C3N使用Zn O进行了修饰（Zn O-C3N）,通过计算其吸附分解产物时的吸附能、能态密度以及带隙等参数评估了其作为分解产物传感器的性能。结果表明,Zn O-C3N对SO2、SOF2和SO2F2表现出了较强的吸附以及灵敏度,
王邸博 +5 more
doaj
Rare Metals, Volume 45, Issue 1, January 2026.ABSTRACT The electrocatalytic reduction of nitrate (NO3ER) has emerged as a promising strategy for mitigating NO3− ${{\text{NO}}_{3}}^{-}$ pollution in wastewater while concurrently producing value‐added ammonia; however, its process is significantly hindered by the lack of highly efficient and low‐cost electrocatalysts. Herein, we proposed several non‐
Xue‐Shi Song +5 more
wiley +1 more source