DFT study of the catalytic effect of Fe on the gasification of char-CO2

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