Article
Chemistry, Physical
Mengmeng Lao, Peng Li, Yinzhu Jiang, Hongge Pan, Shi Xue Dou, Wenping Sun
Summary: This article provides an in-depth review of the mechanism and theoretical understanding of alkaline hydrogen evolution reaction (HER), focusing on the role of interface chemistry in tailoring the intrinsic activity of electrocatalysts. The aim is to provide solid guidance for the rational design of advanced alkaline HER electrocatalysts for Anion Exchange Membrane Water Electrolyzers (AEMWEs).
Article
Thermodynamics
Hua Fang, Peng Deng, Rui Liu, Kehua Han, Pengfei Zhu, Jianxin Nie, Xueyong Guo
Summary: In this study, a novel molecular perovskite energetic material (DAP-4) was introduced as an oxidant to fabricate high-energy composites based on metal hydrides (MH2, M = Mg, Ti, and Zr). The thermal decomposition, ignition, and combustion characteristics of MH2-based composites were studied, and it was found that DAP-4 improved the ignition and combustion performance due to its high energy properties and strong oxidation capacity. This work provides an effective approach to enhance the energy-releasing performance of MH2 through the use of molecular perovskite energetic materials.
COMBUSTION AND FLAME
(2023)
Article
Chemistry, Multidisciplinary
Ruohan Yu, Yexin Pan, Yuqian Jiang, Liang Zhou, Dongyuan Zhao, Gustaaf Van Tendeloo, Jinsong Wu, Liqiang Mai
Summary: Si nanoparticles (NPs) experience quick capacity fading during cycling, primarily due to the generation of non-conductive dead Si particles in a Si/SEI composite. A SiOx/C composite coating is proposed to achieve stable electrochemistry and high capacity.
ADVANCED MATERIALS
(2023)
Article
Chemistry, Organic
Hui-Jie Shen, Ze-Nan Hu, Chi Zhang
Summary: In this study, a efficient method for the generation of O-1(2) by treating H2O2 with AIBX was reported. The generation of O-1(2) was confirmed by experimental results, and the potential utility of this method for organic synthesis was demonstrated.
JOURNAL OF ORGANIC CHEMISTRY
(2022)
Article
Engineering, Environmental
Tsegay Gebrekidan Gebreyohannes, Sung Woo Lee, Seung Ju Han, Yong Tae Kim, Seok Ki Kim
Summary: This study developed a detailed mechanism for non-oxidative coupling of methane (NOCM), consisting of 1,112 species and 106,877 gas-phase reactions. A reduced mechanism with 178 species and 9,695 reactions was obtained, focusing on four target products. The evaluation of methane conversion and species concentration revealed the significant impact of temperature and pressure.
CHEMICAL ENGINEERING JOURNAL
(2023)
Article
Chemistry, Organic
Muhammad Kazim, Muyuan Wang, Srini Vemulapalli, Phuong Minh Nguyen, Yuang Wang, Maxime A. Siegler, Travis Dudding, Thomas Lectka
Summary: We have found that face-to-face pi-stacked aromatic rings activate each other towards electrophilic aromatic substitution through direct influence of the adjacent stacked ring. This activation occurs even when one of the rings is deactivated through nitration. The resulting dinitrated products crystallize in an extended parallel offset stacked form, contrasting the substrate.
Article
Chemistry, Inorganic & Nuclear
Qiu-Qin Huang, Jian Chen, Mei-Yue Hu, Yu-Ling Wang, Yi Li, Fengfu Fu, Qiao-Hua Wei
Summary: Two air-stable Cu(I)H clusters, [Cu8H6(dppy)(6)](NTf2)(2) and {Cu12H9(dppy)6[N(CN)(2)](3)}, are synthesized for the first time from the ILs-driven conversion of [Cu7H5(dppy)(6)](ClO4)(2). The anion of IL plays an important role in controlling the structural conversion of Cu(I)H clusters. These clusters exhibit red luminescence.
INORGANIC CHEMISTRY
(2023)
Article
Chemistry, Multidisciplinary
Xiangkun Wu, Zihao Zhang, Zeyou Pan, Xiaoguo Zhou, Andras Bodi, Patrick Hemberger
Summary: In this study, the experimental detection of methylketene as the precursor of ethylene on HZSM-5 was reported, providing evidence for the computationally predicted ketene-to-ethylene reaction pathway.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2022)
Article
Chemistry, Multidisciplinary
Leo W. T. Parsons, James C. C. Fettinger, Louise A. A. Berben
Summary: This study explores N-alkylation and N-metallation of pyridine to understand how metal-ligand complexes can mimic NAD(+) redox chemistry. The syntheses of substituted dipyrazolylpyridine (pz(2)P) compounds (pz(2)P)Me+ (1(+)) and (pz(2)P)GaCl2+ (2(+)) are reported and compared with previous transition element pz(2)P complexes. Cyclic voltammetry measurements show that cationic 1(+) and 2(+) exhibit irreversible reduction events at an anodic potential of SIM;900 mV, unlike the neutral pz(2)P complexes of divalent metals.
CHEMICAL COMMUNICATIONS
(2023)
Article
Chemistry, Physical
David A. Kuss, Markus Hoelscher, Walter Leitner
Summary: A theoretical and experimental mechanistic study was conducted on the homogeneously catalyzed CO2 hydrogenation to methanol. The results showed the significance of the formate ester intermediate and determined the turnover determining transition state. The experimental results were in good agreement with the computational model, further validating the proposed mechanism.
Article
Thermodynamics
Jordan Ehrhardt, Julien Glorian, Leo Courty, Barbara Baschung, Philippe Gillard
Summary: In this study, a detailed decomposition model of nitrocellulose (NC) was developed using open-source software. The model was optimized based on experimental data and was able to predict overpressures in RDX-NC propellants.
COMBUSTION AND FLAME
(2023)
Article
Chemistry, Physical
Tiantian Wu, Tejs Vegge, Heine Anton Hansen
Summary: CeO2-based catalysts have potential for improving H-2 storage in SOECs, with Bi and Pr co-doping shown to greatly enhance the rate of the water-splitting reaction, facilitating H-2 formation.
JOURNAL OF CATALYSIS
(2021)
Article
Chemistry, Physical
Andrea Porcheddu, Alberto Cincotti, Francesco Delogu
Summary: The study demonstrates that the absorption of hydrogen by metals is influenced by both statistical and chemical contributions, determining the shape of the absorption curve. Chemical information can only be obtained by disentangling these two contributions.
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
(2021)
Article
Chemistry, Inorganic & Nuclear
Wasim Haider, Marces Devonne Calvin-Brown, Inga-Alexandra Bischoff, Volker Huch, Bernd Morgenstern, Carsten Mueller, Tetiana Sergeieva, Diego M. Andrada, Andre Schaefer
Summary: Several new diphenylamino- and diphenylphosphanyldialkylalanes have been reported, and their properties and reactivity have been extensively studied using both experimental and computational methods.
INORGANIC CHEMISTRY
(2022)
Article
Chemistry, Physical
Haidong Shen, Yujuan Dong, Shaowei Yang, Yuan He, Qimeng Wang, Yueling Cao, Wenbin Wang, Tianshuai Wang, Qiuyu Zhang, Hepeng Zhang
Summary: A highly active, low-Ni-doped CeO2 catalyst has been developed in this study, showing high CO selectivity at relatively low temperatures due to a new reaction mechanism proposed.
Review
Chemistry, Organic
Belinda L. Slakman, Richard H. West
JOURNAL OF PHYSICAL ORGANIC CHEMISTRY
(2019)
Article
Thermodynamics
Mark E. Fuller, Richard H. West, C. Franklin Goldsmith
PROCEEDINGS OF THE COMBUSTION INSTITUTE
(2019)
Article
Thermodynamics
Aidin Panahi, Sai Krishna Sirumalla, Richard H. West, Yiannis A. Levendis
COMBUSTION AND FLAME
(2019)
Article
Engineering, Chemical
Katrin Blondal, Jelena Jelic, Emily Mazeau, Felix Studt, Richard H. West, C. Franklin Goldsmith
INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH
(2019)
Article
Chemistry, Medicinal
Mengjie Liu, Alon Grinberg Dana, Matthew S. Johnson, Mark J. Goldman, Agnes Jocher, A. Mark Payne, Colin A. Grambow, Kehang Han, Nathan W. Yee, Emily J. Mazeau, Katrin Blondal, Richard H. West, C. Franklin Goldsmith, William H. Green
Summary: This article introduces the recent release of Reaction Mechanism Generator (RMG), highlighting improvements such as the ability to generate heterogeneous catalysis models, implementation of new methods for uncertainty analysis, significant expansion of the thermochemical and kinetic parameters database, and update to Python 3. RMG v3.0 includes many changes that improve accuracy of generated chemical mechanisms and allow for exploration of a wider range of chemical systems.
JOURNAL OF CHEMICAL INFORMATION AND MODELING
(2021)
Article
Chemistry, Physical
Emily J. Mazeau, Priyanka Satpute, Katrin Blondal, C. Franklin Goldsmith, Richard H. West
Summary: The study explores the construction of microkinetic models using a reaction mechanism generator, which allows for the estimation of adsorbate thermochemistry and the construction of detailed models on various metal surfaces. By conducting sensitivity analyses, users can determine the rate-limiting step on each surface and screen novel catalysts with desirable properties.
Article
Engineering, Chemical
David S. Farina, Sai Krishna Sirumalla, Emily J. Mazeau, Richard H. West
Summary: Thermodynamic properties of thousands of novel halocarbons were calculated using an automated high-fidelity thermochemistry workflow, providing valuable data for automated mechanism generation of halocarbon combustion. The study presents a self-consistent set of group additivity values for halogenated species.
INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH
(2021)
Article
Chemistry, Medicinal
Matthew S. Johnson, Xiaorui Dong, Alon Grinberg Dana, Yunsie Chung, David Farina Jr, Ryan J. Gillis, Mengjie Liu, Nathan W. Yee, Katrin Blondal, Emily Mazeau, Colin A. Grambow, A. Mark Payne, Kevin A. Spiekermann, Hao-Wei Pang, C. Franklin Goldsmith, Richard H. West, William H. Green
Summary: The Reaction Mechanism Generator (RMG) database provides a convenient way for scientists in the field of chemical kinetics to accurately predict and estimate various parameters, speeding up kinetic analysis and providing validation for kinetic parameters from other sources.
JOURNAL OF CHEMICAL INFORMATION AND MODELING
(2022)
Article
Chemistry, Physical
Alon Grinberg Dana, Matthew S. Johnson, Joshua W. Allen, Sandeep Sharma, Sumathy Raman, Mengjie Liu, Connie W. Gao, Colin A. Grambow, Mark J. Goldman, Duminda S. Ranasinghe, Ryan J. Gillis, A. Mark Payne, Yi-Pei Li, Xiaorui Dong, Kevin A. Spiekermann, Haoyang Wu, Enoch E. Dames, Zachary J. Buras, Nick M. Vandewiele, Nathan W. Yee, Shamel S. Merchant, Beat Buesser, Caleb A. Class, Franklin Goldsmith, Richard H. West, William H. Green
Summary: The open-source software Arkane enables computations of thermodynamic properties, reaction rate coefficients, and pressure-dependent kinetics for complex chemical systems. It uses estimates to fill in missing quantum chemistry information and solves the internal energy master equation. The software supports various electronic structure computation packages and provides high-pressure limit rate coefficients, thermodynamic properties, and energy corrections.
INTERNATIONAL JOURNAL OF CHEMICAL KINETICS
(2023)
Article
Thermodynamics
David S. Farina, Sai Krishna Sirumalla, Richard H. West
Summary: Originally developed to predict the chemical kinetics of hydrocarbon combustion, Reaction Mechanism Generator (RMG) has expanded to include nitrogen, sulfur, and now halogen chemistry. RMG's existing reaction templates are updated to include halogens, and new reaction families are created specific to halogen chemistry. Kinetic data from ab inito methods and literature sources are combined to train rate rule decision tree estimators. RMG's capability for predicting halocarbon combustion is demonstrated by building a flame suppression model for 2-BTP in methane flames, showing good agreement with a published model.
PROCEEDINGS OF THE COMBUSTION INSTITUTE
(2023)
Article
Chemistry, Multidisciplinary
Heather O. LeClerc, Rasha Atwi, Sydney F. Niles, Amy M. McKenna, Michael T. Timko, Richard H. West, Andrew R. Teixeira
Summary: Hydrothermal liquefaction (HTL) is a promising strategy for converting organic waste into energy-dense biocrude. This study investigates the distribution and reaction pathways of nitrogen in different hydrothermal products generated from food waste. The results suggest that the Maillard reaction is the dominant pathway for converting reactive nitrogen intermediates into observed products.
Article
Chemistry, Multidisciplinary
Bjarne Kreitz, Khachik Sargsyan, Katrin Bloendal, Emily J. Mazeau, Richard H. West, Gregor D. Wehinger, Thomas Turek, C. Franklin Goldsmith
Summary: Automatic mechanism generation was used to determine the CO2 hydrogenation mechanisms on Ni(111) surface, considering the uncertainty in parameters through two-stage process. Global uncertainty assessment, global sensitivity analysis, and degree of rate control analysis were performed to study the impact of parametric uncertainty on microkinetic model predictions. The study found a feasible set of microkinetic mechanisms within the correlated uncertainty space, providing tools to determine key factors controlling methanation activity.
Meeting Abstract
Chemistry, Multidisciplinary
Rasha Atwi, Michael Timko, Richard West
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY
(2018)
Meeting Abstract
Chemistry, Multidisciplinary
Nathan Harms, Richard West
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY
(2018)
Meeting Abstract
Chemistry, Multidisciplinary
Nathan Harms, Richard West
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY
(2018)