标题
DFT study of the catalytic effect of Fe on the gasification of char-CO2
作者
关键词
Fe, Char, Catalytic gasification, Antibonding orbital, Polycyclic aromatic hydrocarbon
出版物
FUEL
Volume 292, Issue -, Pages 120203
出版商
Elsevier BV
发表日期
2021-02-15
DOI
10.1016/j.fuel.2021.120203
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。- Influencing factors and reaction mechanism for catalytic CO2 gasification of sawdust char using K-modified transition metal composite catalysts: Experimental and DFT studies
- (2020) Weihong Jiao et al. ENERGY CONVERSION AND MANAGEMENT
- A simple method of identifying π orbitals for non-planar systems and a protocol of studying π electronic structure
- (2020) Tian Lu et al. THEORETICAL CHEMISTRY ACCOUNTS
- Experimental study of CO2 corn stover char gasification using iron nitrate as a catalyst under a high-pressure environment
- (2020) Rathziel Roncancio et al. FUEL
- CNTs/ferrihydrite as a highly efficient heterogeneous Fenton catalyst for the degradation of bisphenol A: The important role of CNTs in accelerating Fe(III)/Fe(II) cycling
- (2020) Runliang Zhu et al. APPLIED CATALYSIS B-ENVIRONMENTAL
- Calcium deactivation during the char-CO2 gasification and its influence on determining the apparent reaction order
- (2020) Ping Geng et al. CHEMICAL ENGINEERING JOURNAL
- Nanoparticles and Single Atoms in Commercial Carbon-Supported Platinum-Group Metal Catalysts
- (2019) Urša Petek et al. Catalysts
- CO2 catalytic gasification with NaAlO2 addition for its low-volatility and tolerant to deactivate
- (2019) Yangang Mei et al. FUEL
- Methane activation by a single iron atom supported on graphene: Impact of substrates
- (2019) Chongchong Wu et al. Molecular Catalysis
- A Theory/Experience Description of Support Effects in Carbon-Supported Catalysts
- (2019) Iann C. Gerber et al. CHEMICAL REVIEWS
- Supercritical water gasification of naphthalene over iron oxide catalyst: A ReaxFF molecular dynamics study
- (2019) You Han et al. INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
- Microstructures and properties of carbidic austempered ductile Iron containing Fe3C particles and superfine ausferrite
- (2019) Yang Penghui et al. MATERIALS & DESIGN
- DFT study of the catalytic effect of Na on the gasification of carbon--CO2
- (2018) Deng Zhao et al. COMBUSTION AND FLAME
- Effect of an Iron Compound Added to Diesel Fuels in Both Soot Reduction Capacity and Soot Oxidation Reactivity
- (2017) Natalia Rojas-Valencia et al. ENERGY & FUELS
- Carbon gasification from Fe–Ni catalysts after methane dry reforming
- (2016) Stavros Alexandros Theofanidis et al. APPLIED CATALYSIS B-ENVIRONMENTAL
- Interaction between iron based compound and soot particles in diffusion flame
- (2016) Kibum Kim et al. ENERGY
- Kinetics and mechanism of catalytic carbon gasification
- (2016) Luís Sousa Lobo et al. FUEL
- Electron Flow in Reaction Mechanisms-Revealed from First Principles
- (2015) Gerald Knizia et al. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
- Density functional theory molecular modelling and experimental particle kinetics for CO 2 –char gasification
- (2015) Mokone J. Roberts et al. CARBON
- Theoretical Study of Sodium Effect on the Gasification of Carbonaceous Materials with Carbon Dioxide
- (2015) Lucas A. Calderón et al. JOURNAL OF PHYSICAL CHEMISTRY A
- Conversion of the greenhouse gas CO 2 to the fuel gas CO via the Boudouard reaction: A review
- (2015) Pooya Lahijani et al. RENEWABLE & SUSTAINABLE ENERGY REVIEWS
- CO2 gasification reactivity of biomass char: Catalytic influence of alkali, alkaline earth and transition metal salts
- (2013) Pooya Lahijani et al. BIORESOURCE TECHNOLOGY
- Potassium catalyzed CO2 gasification of petroleum coke at elevated pressures
- (2013) Maryam Malekshahian et al. FUEL PROCESSING TECHNOLOGY
- Intrinsic Atomic Orbitals: An Unbiased Bridge between Quantum Theory and Chemical Concepts
- (2013) Gerald Knizia Journal of Chemical Theory and Computation
- Effect of calcium on gasification of carbonaceous materials with CO2: A DFT study
- (2012) Juan D. González et al. FUEL
- Multiwfn: A multifunctional wavefunction analyzer
- (2011) Tian Lu et al. JOURNAL OF COMPUTATIONAL CHEMISTRY
- Density functional theory with London dispersion corrections
- (2011) Stefan Grimme Wiley Interdisciplinary Reviews-Computational Molecular Science
- Needs, resources and climate change: Clean and efficient conversion technologies
- (2010) Ahmed F. Ghoniem PROGRESS IN ENERGY AND COMBUSTION SCIENCE
- Modeling of catalytic gasification kinetics of coal char and carbon
- (2009) Y. Zhang et al. FUEL
- Molecular modelling and experimental studies on steam gasification of low-rank coals catalysed by iron species
- (2008) George Domazetis et al. APPLIED CATALYSIS A-GENERAL
Discover Peeref hubs
Discuss science. Find collaborators. Network.
Join a conversationBecome a Peeref-certified reviewer
The Peeref Institute provides free reviewer training that teaches the core competencies of the academic peer review process.
Get Started