Challenges and Opportunities of Pretrained Machine Learning Interatomic Potentials in Heterogeneous Catalysis [0.03%]
预训练机器学习势能函数在异相催化中的挑战与机遇
Oliver Loveday,Kamila Kaźmierczak,Núria López
Oliver Loveday
The design of catalysts gets its fundamental rationale from accurate and efficient modeling of reactivity on surfaces and materials. To reach this detailed atomistic understanding, density functional theory (DFT) has been the key computatio...
Toward Efficient Hydrogen Production: Impact of Solid Solution of Tungsten on Nickel-Iron Hydroxide OER Catalysts [0.03%]
高效的析氧反应催化剂的制备及性能研究
Lamea Abbas,Lakhanlal,Sourav Bhowmick et al.
Lamea Abbas et al.
Designing catalysts for the oxygen evolution reaction (OER) that are platinum group metal-free (PGM-free) is vital for making the production of hydrogen via water splitting more cost-effective. A trimetallic catalyst, NiFeW-(OH)2, was synth...
Local Environmental Effects on Light-Driven CO2 Reduction in Liposomes [0.03%]
局部环境对脂质体中光驱动二氧化碳还原的影响
Amir Abbas,Richard Jacobi,Ingrid Merker et al.
Amir Abbas et al.
We report the governing principles that regulate the activity of light-driven CO2 reduction by a molecular photosensitizer bis-(2,2'-bipyridine)-(4,4'-dinonyl-2,2'-bipyridine)-ruthenium-(II) (RuC 9 ) and a molecular catalyst (5,10,15,20-tet...
From Formation to Failure: The Role of Hydrogen Peroxide in Proton Exchange Membrane Technologies [0.03%]
从生成到失效：过氧化氢在质子交换膜技术中的作用
Tingting Mo,Christopher M Zalitis,Colleen Jackson et al.
Tingting Mo et al.
Hydrogen peroxide is a catalytic byproduct in proton exchange membrane fuel cells (PEMFCs) and proton exchange membrane water electrolyzers (PEMWEs). It may be produced as a side product of the electrochemical processes occurring at the cat...
In Situ Insights into Ni Phyllosilicate Evolution: Cationic Ni Species as Key to Enhanced Stability in Methane-Rich Dry Reforming [0.03%]
原位探测Ni层状硅酸盐演化：阳离子Ni物种在富甲烷干重整中增强稳定性的关键因素
Katarzyna Świrk Da Costa,Paulina Summa,Marco Fabbiani et al.
Katarzyna Świrk Da Costa et al.
Nickel (Ni) phyllosilicate-derived catalysts have recently gained attention for the CO2 reforming of methane. However, understanding of the underlying reduction pathways and structural factors that determine stable catalytic performance is ...
Grand Challenges and Opportunities in Stimulated Dynamic and Resonant Catalysis [0.03%]
关于受激催化动态学与共振催化的重大挑战和机遇
Matteo Monai,Wiebke Albrecht,Achim Alkemper et al.
Matteo Monai et al.
Traditional heterogeneous catalysis is constrained by kinetic and thermodynamic limits, such as the Sabatier principle and reaction equilibrium. Dynamic and resonant catalysts hold promise to overcome these limitations by actively oscillati...
Nickel-Molybdenum Nanoparticles Anchored on Molybdenum Oxide as High-Performance Electrocatalyst for Hydrogen Production in Alkaline Water Electrolysis [0.03%]
锚定在MoO3上的NiMo纳米颗粒：一种高性能的碱性水电解制氢电催化剂
Anna K Müller,Stefan Loos,Christian I Bernäcker et al.
Anna K Müller et al.
The development of efficient and cost-effective electrocatalysts for alkaline water electrolysis is crucial for advancing hydrogen production technologies. Herein, we report the synthesis and characterization of a highly active, platinum-gr...
Indole Photocatalysts and Secondary Amine Ligands Enable Nickel-Photoredox C(sp2)-Heteroatom Couplings [0.03%]
吲哚光催化剂和二级胺配体实现镍-光红氧化碳氢官能团化反应
Harsh P Chavda,Kevin J Liang,Tanner J Megna et al.
Harsh P Chavda et al.
Nickel-photochemical C(sp2)-heteroatom coupling reactions have emerged as a powerful tool for constructing diverse molecular architectures. However, most existing methods rely on expensive photocatalysts or specialized ligands, limiting the...
Vanisa Petriti,Katie Nolan,Wenqiang Xu et al.
Vanisa Petriti et al.
Biaryl motifs are fundamental structural elements in many pharmaceuticals, agrochemicals, and advanced materials. Traditional synthetic approaches for biaryl bond formation often require harsh conditions, costly catalysts, and pre-functiona...
Ivan Surin,Evgenii V Kondratenko,Javier Pérez-Ramírez
Ivan Surin
Ammonia (NH3) oxidation to nitrous oxide (N2O) is a promising route to obtain this selective oxidant, but controlling product distribution is inherently challenging because N2O occupies an intermediate nitrogen oxidation state between N2 an...