标题
Toward computational design of chemical reactions with reaction phase diagram
作者
关键词
-
出版物
Wiley Interdisciplinary Reviews-Computational Molecular Science
Volume -, Issue -, Pages -
出版商
Wiley
发表日期
2021-01-07
DOI
10.1002/wcms.1514
参考文献
相关参考文献
注意:仅列出部分参考文献,下载原文获取全部文献信息。- Morphology controlling of silver by plasma engineering for electrocatalytic carbon dioxide reduction
- (2020) Qing Yu et al. JOURNAL OF POWER SOURCES
- Synergy effects on Sn-Cu alloy catalyst for efficient CO2 electroreduction to formate with high mass activity
- (2020) Ke Ye et al. Science Bulletin
- Direct Conversion of Syngas to Ethanol within Zeolite Crystals
- (2020) Chengtao Wang et al. Chem
- Direct Electrochemical Ammonia Synthesis from Nitric Oxide
- (2020) Jun Long et al. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
- Coordination structure dominated performance of single-atomic Pt catalyst for anti-Markovnikov hydroboration of alkenes
- (2020) Qi Xu et al. Science China-Materials
- Unveiling hydrocerussite as an electrochemically stable active phase for efficient carbon dioxide electroreduction to formate
- (2020) Yanmei Shi et al. Nature Communications
- Coking-Resistant Iron Catalyst in Ethane Dehydrogenation Achieved through Siliceous Zeolite Modulation
- (2020) Zhiyuan Yang et al. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
- N-doped graphene confined Pt nanoparticles for efficient semi-hydrogenation of phenylacetylene
- (2019) Lixin Xia et al. CARBON
- Quantitative Determination of C-C Coupling Mechanisms and Detailed Analyses on the Activity and Selectivity for Fischer-Tropsch Synthesis on Co(0001): Microkinetic Modelling with Coverage Effects
- (2019) Zihao Yao et al. ACS Catalysis
- Highly active metallic nickel sites confined in N-doped carbon nanotubes toward significantly enhanced activity of CO2 electroreduction
- (2019) Wanzhen Zheng et al. CARBON
- Examination of the key issues in microkinetics: CO oxidation on Rh(1 1 1)
- (2019) Chenxi Guo et al. JOURNAL OF CATALYSIS
- Understanding Catalytic Activity Trends in the Oxygen Reduction Reaction
- (2018) Ambarish Kulkarni et al. CHEMICAL REVIEWS
- Pd-Containing Nanostructures for Electrochemical CO2 Reduction Reaction
- (2018) Dunfeng Gao et al. ACS Catalysis
- First-Principles Determination of CO Adsorption and Desorption on Pt(111) in the Free Energy Landscape
- (2018) Chenxi Guo et al. Journal of Physical Chemistry C
- Reaction Mechanisms of Well-Defined Metal-N4 Sites in Electrocatalytic CO2 Reduction
- (2018) Zheng Zhang et al. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
- Mechanism and kinetics of the electrocatalytic reaction responsible for the high cost of hydrogen fuel cells
- (2017) Tao Cheng et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Formulating the bonding contribution equation in heterogeneous catalysis: a quantitative description between the surface structure and adsorption energy
- (2017) Ziyun Wang et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Selective anaerobic oxidation of methane enables direct synthesis of methanol
- (2017) Vitaly L. Sushkevich et al. SCIENCE
- To address surface reaction network complexity using scaling relations machine learning and DFT calculations
- (2017) Zachary W. Ulissi et al. Nature Communications
- Potential Dependence of Electrochemical Barriers from ab Initio Calculations
- (2016) Karen Chan et al. Journal of Physical Chemistry Letters
- Understanding Catalytic Reactions over Zeolites: A Density Functional Theory Study of Selective Catalytic Reduction of NOx by NH3 over Cu-SAPO-34
- (2016) Yu Mao et al. ACS Catalysis
- Reversibility Iteration Method for Understanding Reaction Networks and for Solving Microkinetics in Heterogeneous Catalysis
- (2016) Jian-Fu Chen et al. ACS Catalysis
- Electrochemical Barriers Made Simple
- (2015) Karen Chan et al. Journal of Physical Chemistry Letters
- Possibility of designing catalysts beyond the traditional volcano curve: a theoretical framework for multi-phase surfaces
- (2015) Ziyun Wang et al. Chemical Science
- Revealing the Volcano-Shaped Activity Trend of Triiodide Reduction Reaction: A DFT Study Coupled with Microkinetic Analysis
- (2015) Dong Wang et al. ACS Catalysis
- Structural Evolution of Cu/ZnO Active Sites: From Reactive Environment to Ultrahigh Vacuum
- (2014) Jianping Xiao et al. ChemCatChem
- Microkinetic Modeling of the Fischer-Tropsch Synthesis over Cobalt Catalysts
- (2014) Pooya Azadi et al. ChemCatChem
- Activity and coke formation of nickel and nickel carbide in dry reforming: A deactivation scheme from density functional theory
- (2014) Ziyun Wang et al. JOURNAL OF CATALYSIS
- Selective Hydrogenation of Acetylene over Pd–Boron Catalysts: A Density Functional Theory Study
- (2014) Bo Yang et al. Journal of Physical Chemistry C
- Mechanistic Study of 1,3-Butadiene Formation in Acetylene Hydrogenation over the Pd-Based Catalysts Using Density Functional Calculations
- (2014) Bo Yang et al. Journal of Physical Chemistry C
- Toward Fundamentals of Confined Catalysis in Carbon Nanotubes
- (2014) Jianping Xiao et al. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
- Scaling relations between adsorption energies for computational screening and design of catalysts
- (2014) Matthew M. Montemore et al. Catalysis Science & Technology
- Influence of surface structures, subsurface carbon and hydrogen, and surface alloying on the activity and selectivity of acetylene hydrogenation on Pd surfaces: A density functional theory study
- (2013) Bo Yang et al. JOURNAL OF CATALYSIS
- Understanding Trends in the Electrocatalytic Activity of Metals and Enzymes for CO2 Reduction to CO
- (2013) Heine A. Hansen et al. Journal of Physical Chemistry Letters
- Kinetics of the Fischer-Tropsch Reaction
- (2012) Albert J. Markvoort et al. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
- Enumerating metabolic pathways for the production of heterologous target chemicals in chassis organisms
- (2012) Pablo Carbonell et al. BMC Systems Biology
- Activity and Synergy Effects on a Cu/ZnO(0001) Surface Studied Using First-Principle Thermodynamics
- (2012) Jianping Xiao et al. Journal of Physical Chemistry Letters
- Activity Descriptors for CO2 Electroreduction to Methane on Transition-Metal Catalysts
- (2012) Andrew A. Peterson et al. Journal of Physical Chemistry Letters
- Modeling the Electrochemical Hydrogen Oxidation and Evolution Reactions on the Basis of Density Functional Theory Calculations
- (2010) Egill Skúlason et al. Journal of Physical Chemistry C
- Generation of light hydrocarbons through Fischer–Tropsch synthesis: Identification of potentially dominant catalytic pathways via the graph–theoretic method and energetic analysis
- (2009) Yu-Chuan Lin et al. COMPUTERS & CHEMICAL ENGINEERING
- Alloys of platinum and early transition metals as oxygen reduction electrocatalysts
- (2009) J. Greeley et al. Nature Chemistry
- Scaling Relationships for Adsorption Energies on Transition Metal Oxide, Sulfide, and Nitride Surfaces
- (2008) Eva M. Fernández et al. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
- Modeling the electrified solid–liquid interface
- (2008) Jan Rossmeisl et al. CHEMICAL PHYSICS LETTERS
- Utilization of the Three-Dimensional Volcano Surface To Understand the Chemistry of Multiphase Systems in Heterogeneous Catalysis
- (2008) Jun Cheng et al. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
Find the ideal target journal for your manuscript
Explore over 38,000 international journals covering a vast array of academic fields.
SearchCreate your own webinar
Interested in hosting your own webinar? Check the schedule and propose your idea to the Peeref Content Team.
Create Now