First-Principles Thermodynamic Background of the Comprehensive Reaction Network of NO Oxidation over CuSSZ-13 Catalysts-Influence of Copper Speciation and Interpretation of TPD and TPSR Profiles [0.03%]
铜物种对CuSSZ-13催化剂上NO氧化综合反应网络的影响及其热力学基础--TPD和TPSR的分析与理解
Bartosz Mozgawa,Filip Zasada,Monika Fedyna et al.
Bartosz Mozgawa et al.
A thorough molecular DFT modeling coupled with first-principles thermodynamic (FPT), spectroscopic (EPR/IR), and catalytic investigations into a complex network of reactions involved in the interaction of NO and O2 with a comprehensive vari...
Regeneration of Ni-Zr Methane Dry Reforming Catalysts in CO2: Reduction of Coking and Ni Redispersion [0.03%]
二氧化碳中镍锆甲烷干重整催化剂的再生：减少积碳和镍重新分散
Mahdi Hosseinpour,Toni Moser,Bernhard Klötzer et al.
Mahdi Hosseinpour et al.
Bimetallic Ni-Zr layers on top of a Zr metal substrate are oxidatively transformed into an active Ni metal-ZrO2 interfacial state under methane dry reforming (DRM) conditions, which exhibits progressive coking with increasing DRM cycle numb...
First-Principles Kinetic Monte Carlo Simulations for Single-Cluster Catalysis: Study of CO2 and CH4 Conversion on Pt/HfC [0.03%]
单簇催化的一原理动力学蒙特卡洛模拟：Pt/HfC上CO2和CH4转化的研究
Hector Prats,Michail Stamatakis
Hector Prats
The deposition of small transition metal (TM) clusters on transition metal carbides (TMC) gives rise to bifunctional catalysts with multiple active sites. This family of single-cluster catalysts (SCCs) offers exciting opportunities for enab...
Structural Basis for the Catalysis and Substrate Specificity of a LarA Racemase with a Broad Substrate Spectrum [0.03%]
具有广谱底物的LarA消旋酶催化和底物特异性的结构基础
Santhosh Gatreddi,Julian Urdiain-Arraiza,Benoit Desguin et al.
Santhosh Gatreddi et al.
The LarA family consists of diverse racemases/epimerases that interconvert the diastereomers of α-hydroxyacids by using a nickel-pincer nucleotide (NPN) cofactor. The hidden redox reaction catalyzed by the NPN cofactor makes LarA enzymes a...
Rules Describing CO2 Activation on Single-Atom Alloys from DFT-Meta-GGA Calculations and Artificial Intelligence [0.03%]
DFT-Meta-GGA计算和人工智能对单原子合金上CO2活化的规则描述
Herzain I Rivera-Arrieta,Lucas Foppa
Herzain I Rivera-Arrieta
Single-atom alloys (SAAs) arise as a promising concept for the design of improved CO2 hydrogenation catalysts. However, from the immense number of possible SAA compositions and structures, only a few might display the properties required to...
High-Throughput Enabled Iridium-Catalyzed C-H Borylation Platform for Late-Stage Functionalization [0.03%]
高通量启用的铱催化C-H硼化平台用于后期功能化
Janis M Zakis,Rebeka A Lipina,Sharon Bell et al.
Janis M Zakis et al.
In this work, we present a dedicated, high-throughput reaction optimization platform allowing for the rapid evaluation of regiodivergent C-H borylation protocols while minimizing the amount of starting material required. The workflow was ap...
Correction to "Assessment of the Reaction Location of Skeletal 1-Butene Isomerization over Ferrierite" [0.03%]
对“评估费耶石上正丁烯异构化反应位置”的修正
Pawel A Chmielniak,Karoline L Hebisch,Urim Pearl Kim et al.
Pawel A Chmielniak et al.
[This corrects the article DOI: 10.1021/acscatal.4c00786.]. © 2025 The Authors. Published by American Chemical Society.
Published Erratum
ACS catalysis. 2025 Feb 10;15(4):3377. DOI:10.1021/acscatal.5c00777 2025
Unveiling the Activation Pathway of the CO2 Reduction Catalyst trans(Cl)-[Ru(X,X'-dimethyl-2,2'-bipyridine)(CO)2Cl2] by Direct Spectroscopic Observation [0.03%]
通过直接光谱观察揭示二氧化碳还原催化剂trans(Cl)-[Ru(X,X'-二甲基-2,2'-联吡啶)(CO)2Cl2]的激活路径
Sergio Aranda-Ruiz,Luka Tatarashvili,Kerstin Oppelt et al.
Sergio Aranda-Ruiz et al.
We report on the activation pathway of a series of CO2 reduction catalysts, trans(Cl)-[Ru(X,X'-dimethyl-2,2'-bipyridine)(CO)2Cl2], with a focus on trans(Cl)-[Ru(6,6'-dimethyl-2,2'-bipyridine)(CO)2Cl2]), in the presence of the reductive quen...
Accessing Arenes via the Hydrodeoxygenation of Phenolic Derivatives Enabled by Hydrazine [0.03%]
通过肼引发的酚类衍生物的脱氧加氢过程获得芳香烃
Benedetta Di Erasmo,Inna Perepichka,Hui Su et al.
Benedetta Di Erasmo et al.
Hydrodeoxygenation (HDO) is an effective method for converting lignin and its derived phenolic compounds to value-added aromatic chemicals and fuels. Efforts to exploit molecular hydrogen have been made to remove the hydroxyl group in ligni...
Stoichiometric Selective Carbonylation of Methane to Acetic Acid by Chemical Looping [0.03%]
化学循环选择性催化甲烷到乙酸的计量羰基化反应
Yinghao Wang,Chunyang Dong,Mariya Shamzhy et al.
Yinghao Wang et al.
The conversion of methane to valuable products is one of the main challenges of modern chemistry. Acetic acid (AcOH) is a key chemical reagent in industry, produced nowadays by the carbonylation of methanol over homogeneous Rh and Ir cataly...