Catalytic Ammonia Synthesis Over Metal-Free Silicon Disubstituted Cyclo[18]carbon: A Density Functional Theory Study [0.03%]
无金属硅取代环[18]碳催化合成氨的密度泛函理论研究
Anu Arora,Sobitri Sen,Sourav Pal
Anu Arora
In this work, we investigated silicon disubstituted cyclo[18]carbon as a metal-free catalyst for nitrogen activation and ammonia synthesis using density functional theory at the ωB97XD/def2-TZVPP level. A systematic comparison of the struc...
Effect of Solvent Hydrogen-Bonding and Catalyst Pore Size on Catalytic Oxidation of Benzylic Alcohols [0.03%]
溶剂氢键和催化剂孔径对苄位醇催化氧化的影响
Dian Jing,Justin M Notestein
Dian Jing
Control over selective oxidation rates remain a key challenge in industrial chemicals production. Here, we demonstrate how liquid phase alcohol oxidation is a complex interplay among solvent, reactant, catalyst porosity, and local active si...
Transformation Journey of Zr-Based Metal-Organic Frameworks: Study on Mechanics and Hydrogen Storage Under Doping Regulation [0.03%]
基于锆的金属有机框架材料的转化研究：掺杂调控下的力学和储氢性能探究
Yanhuai Ding,Dan Qian,Zhipeng Liu
Yanhuai Ding
This study delves into the transformation journey of Zr-based metal-organic frameworks (MOFs), focusing on enhancing their mechanical properties and hydrogen storage capacities through doping regulation. MOFs, a versatile class of crystalli...
Effect of Alkali Metals on Physical Properties of Dynamically Stable XHfH3 (X = K, Rb, and Cs) Hydrides for Hydrogen Storage Applications: A Density Functional Theory and Ab Inito Molecular Dynamics Investigation [0.03%]
基于密度泛函理论和从头算分子动力学的K、Rb和Cs掺杂的XHfH3(X = K，Rb和Cs)氢化物储氢性能的第一性原理研究
Istiak Ahmed Ovi,Tasmi Akter,Md Shahid Ahmad et al.
Istiak Ahmed Ovi et al.
First-principles and ab initio molecular dynamics (AIMD) simulations were employed to investigate the physical properties and hydrogen storage properties of novel cubic XHfH3 (X = K, Rb, and Cs) perovskite hydrides. To the best of our knowl...
Computational Simulation of Ammonia Borane Adsorption and Activation on Transition Metal-Doped Two-Dimensional MoS2 [0.03%]
计算过渡金属掺杂二维MoS2上氨硼烷吸附和活化的模拟
Jinrong Huo,Yuxin Tang,Xiaojian Sun et al.
Jinrong Huo et al.
Based on first-principles calculations within the framework of density functional theory (DFT), this study systematically investigates the adsorption and catalytic behavior of ammonia borane (H3BNH3, AB) molecules on transition metal (Ti, V...
Electronic and Structural Effects in Porphyrin Metal-Organic Framework Sensitizers for Solid-State Dye-Sensitized Solar Cells [0.03%]
用于固态染料敏化太阳能电池的卟啉金属有机骨架敏化剂的电子和结构效应
Tommy Taing,Jesus Corona,Sailaja Muduganti et al.
Tommy Taing et al.
Porphyrin metal-organic frameworks (PMOFs) offer structurally ordered and compositionally tunable platforms for sensitized photovoltaics. Titanium- and indium-based PMOFs, together with a tin-doped indium analog, were investigated as photos...
A Molecular Dynamics Assisted Machine Learning Investigation on Property Dependent Transitions in a Mixture of Deep Eutectic Solvent and Water [0.03%]
基于分子动力学的机器学习在深 eutectic solvent 和水混合物的性质依赖转变中的研究
Deepak Kumar Panda,Tarun Kumar Kundu,Deepak Kumar Gorai
Deepak Kumar Panda
Deep eutectic solvents (DES) are highly viscous, which hinders their use in various applications. Their viscosities can be reduced by adding a small amount of water. However, when an excessive amount of water is added, the DES loses its inh...
Perovskites in Environmental and Energy Catalysis: Transitioning From Lead-Based to Lead-Free Architectures [0.03%]
环境和能源催化中的钙钛矿：从铅基到无铅结构的转变
Vishakha Takhar,Dharam Dev,Soumyajit Jana et al.
Vishakha Takhar et al.
Perovskite materials have emerged as versatile platforms for sustainable photocatalytic and photoelectrocatalytic applications, addressing critical challenges in environmental remediation and clean energy conversion. This Review comprehensi...
Galvanically Synthesized Thin Films of Nontoxic and Earth Abundant Sb2S3 Energy Material for H2 Fuel Generation and Photocatalytic Application [0.03%]
用于H2燃料生成和光催化应用的无毒且富含地球元素的Sb2S3薄涂层的 galvanic合成法
Sk Taheruddin Ahamed,Prasenjit Chakraborty,Dipali Banerjee et al.
Sk Taheruddin Ahamed et al.
This study presents a novel galvanic deposition method to create antimony sulfide thin films on FTO glass. The presence of palladium as a top layer on the surface of Sb2S3 (designated as Sb2S3:Pd) promotes hydrogen production and dye degrad...
Excimer of Perylene in a Xerogel Matrix Shows Both Solution- and Solid-Like Dynamics [0.03%]
固相和溶液状动力学的聚苯并花菁二聚体.excimer在气凝胶基质中
Shubham Verma,Gargee Roy,Nikumoni Doley et al.
Shubham Verma et al.
Fluorescence quenching in solid-state applications using polyaromatic hydrocarbons (PAHs) in optoelectronics can be mitigated by embedding them in a xerogel matrix. This study demonstrates a cost-effective method to reduce perylene's aggreg...