The synergistic effects of surface functional groups and pore sizes on CO2 adsorption by GCMC and DFT simulations

Adsorption effect of nitrogen, sulfur or phosphorus surface functional group on formaldehyde at ambient temperature: Experiments associated with calculations

(2020) Changqing Su et al.   CHEMICAL ENGINEERING JOURNAL

Molecular simulation of benzene adsorption on different activated carbon under different temperatures

(2020) Shi Li et al.   MICROPOROUS AND MESOPOROUS MATERIALS

Synthesis of nitrogen-rich nanoporous carbon materials with C3N-type from ZIF-8 for methanol adsorption

(2019) Xiancheng Ma et al.   CHEMICAL ENGINEERING JOURNAL

Experimental and theoretical demonstration of the relative effects of O-doping and N-doping in porous carbons for CO2 capture

(2019) Xiancheng Ma et al.   APPLIED SURFACE SCIENCE

Competitive Adsorption of Methanol–Acetone on Surface Functionalization (−COOH, −OH, −NH2, and −SO3H): Grand Canonical Monte Carlo and Density Functional Theory Simulations

(2019) Yang Guo et al.   ACS Applied Materials & Interfaces

The influence of the functional group on activated carbon for acetone adsorption property by molecular simulation study

(2018) Xiaoyi Liang et al.   MICROPOROUS AND MESOPOROUS MATERIALS

Nitrogen-Containing Functional Groups-Facilitated Acetone Adsorption by ZIF-8-Derived Porous Carbon

(2018) Liqing Li et al.   Materials

Activated carbons modified by magnesium oxide as highly efficient sorbents for acetone

(2018) Ke Zhou et al.   RSC Advances

Acetone adsorption to (BeO)12, (MgO)12 and (ZnO)12 nanoparticles and their graphene composites: A density functional theory (DFT) study

(2018) Yamian Mo et al.   APPLIED SURFACE SCIENCE

Evolution of Phosphorus-Containing Groups on Activated Carbons during Heat Treatment

(2017) Yongfang Wang et al.   LANGMUIR

Sulfur–Nitrogen Codoped Graphite Slit-Pore for Enhancing Selective Carbon Dioxide Adsorption: Insights from Molecular Simulations

(2017) Xiaofang Li et al.   ACS Sustainable Chemistry & Engineering

Adsorption behaviors of CO2 and CH4 on zeolites JSR and NanJSR using the GCMC simulations

(2016) Xiao-zhong Chu et al.   ADSORPTION-JOURNAL OF THE INTERNATIONAL ADSORPTION SOCIETY

The increased CO2 adsorption performance of chitosan-derived activated carbons with nitrogen-doping

(2016) J. Fujiki et al.   CHEMICAL COMMUNICATIONS

Molecular Simulation Study of the Adsorption and Diffusion of a Mixture of CO2/CH4 in Activated Carbon: Effect of Textural Properties and Surface Chemistry

(2016) Shanshan Wang et al.   JOURNAL OF CHEMICAL AND ENGINEERING DATA

Chemisorption of Hydroxide on 2D Materials from DFT Calculations: Graphene versus Hexagonal Boron Nitride

(2016) Benoit Grosjean et al.   Journal of Physical Chemistry Letters

Molecular simulations of nitrogen-doped hierarchical carbon adsorbents for post-combustion CO2 capture

(2016) Peter Psarras et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

A new nanoporous nitrogen-doped highly-efficient carbonaceous CO 2 sorbent synthesized with inexpensive urea and petroleum coke

(2015) Ruizhu Bai et al.   CARBON

Exceptional Gas Adsorption Properties by Nitrogen-Doped Porous Carbons Derived from Benzimidazole-Linked Polymers

(2015) Babak Ashourirad et al.   CHEMISTRY OF MATERIALS

Competitive adsorption of a binary CO2–CH4 mixture in nanoporous carbons: effects of edge-functionalization

(2015) Xiaoqing Lu et al.   Nanoscale

Strategies to enhance CO2 capture and separation based on engineering absorbent materials

(2015) Xiaoqing Lu et al.   Journal of Materials Chemistry A

Complexity of CO2 adsorption on nanoporous sulfur-doped carbons – Is surface chemistry an important factor?

(2014) Mykola Seredych et al.   CARBON

Zeolitic Imidazolate Frameworks: Next-Generation Materials for Energy-Efficient Gas Separations

(2014) Brian R. Pimentel et al.   ChemSusChem

GCMC simulations of CO2 adsorption on zeolite-supported Ir4 clusters

(2014) Daniel Smykowski et al.   JOURNAL OF MOLECULAR GRAPHICS & MODELLING

Oxygen-containing functional group-facilitated CO2 capture by carbide-derived carbons

(2014) Wei Xing et al.   Nanoscale Research Letters

Assessment of the Role of Micropore Size and N-Doping in CO2 Capture by Porous Carbons

(2013) Marta Sevilla et al.   ACS Applied Materials & Interfaces

Metal–organic frameworks for upgrading biogas via CO2 adsorption to biogas green energy

(2013) Somboon Chaemchuen et al.   CHEMICAL SOCIETY REVIEWS

Porous materials with optimal adsorption thermodynamics and kinetics for CO2 separation

(2013) Patrick Nugent et al.   NATURE

Superior CO2 uptake of N-doped activated carbon through hydrogen-bonding interaction

(2012) Wei Xing et al.   Energy & Environmental Science

Effects of Surface Heterogeneity on the Adsorption of CO2 in Microporous Carbons

(2012) Yangyang Liu et al.   ENVIRONMENTAL SCIENCE & TECHNOLOGY

Methane and carbon dioxide adsorption on edge-functionalized graphene: A comparative DFT study

(2012) Brandon C. Wood et al.   JOURNAL OF CHEMICAL PHYSICS

Carbon dioxide (CO2) absorption behavior of mixed matrix polymer composites containing a flexible coordination polymer

(2012) Jeffrey T. Culp et al.   JOURNAL OF COLLOID AND INTERFACE SCIENCE

Improving Predictions of Gas Adsorption in Metal–Organic Frameworks with Coordinatively Unsaturated Metal Sites: Model Potentials, ab initio Parameterization, and GCMC Simulations

(2012) Linjiang Chen et al.   Journal of Physical Chemistry C

Monte Carlo simulation of carbon monoxide, carbon dioxide and methane adsorption on activated carbon

(2012) George P. Lithoxoos et al.   MOLECULAR PHYSICS

Highly selective CO2 capture on N-doped carbon produced by chemical activation of polypyrrole functionalized graphene sheets

(2011) Vimlesh Chandra et al.   CHEMICAL COMMUNICATIONS

Carbon Dioxide Capture in Metal–Organic Frameworks

(2011) Kenji Sumida et al.   CHEMICAL REVIEWS

Effect of pore size on carbon dioxide sorption by carbide derived carbon

(2011) Volker Presser et al.   Energy & Environmental Science

Sustainable porous carbons with a superior performance for CO2 capture

(2011) Marta Sevilla et al.   Energy & Environmental Science

Evaluating metal–organic frameworks for post-combustion carbon dioxide capture via temperature swing adsorption

(2011) Jarad A. Mason et al.   Energy & Environmental Science

Computer simulations for the adsorption and separation of CO2/CH4/H2/N2 gases by UMCM-1 and UMCM-2 metal organic frameworks

(2011) Xuan Peng et al.   JOURNAL OF MATERIALS CHEMISTRY

Effects of Temperature on Adsorption of Methanol on Graphitized Thermal Carbon Black: A Computer Simulation and Experimental Study

(2011) Van T. Nguyen et al.   Journal of Physical Chemistry C

Pressure- and Heat-Induced Insertion of CO2into an Auxetic Small-Pore Zeolite

(2011) Yongjae Lee et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Why hybrid porous solids capture greenhouse gases?

(2010) Gérard Férey et al.   CHEMICAL SOCIETY REVIEWS

An overview of CO2 capture technologies

(2010) Niall MacDowell et al.   Energy & Environmental Science

A review on surface modification of activated carbon for carbon dioxide adsorption

(2010) Mohammad Saleh Shafeeyan et al.   JOURNAL OF ANALYTICAL AND APPLIED PYROLYSIS

An Experimental and Molecular Simulation Study of the Adsorption of Carbon Dioxide and Methane in Nanoporous Carbons in the Presence of Water

(2010) Pierre Billemont et al.   LANGMUIR

De novo synthesis of a metal–organic framework material featuring ultrahigh surface area and gas storage capacities

(2010) Omar K. Farha et al.   Nature Chemistry

Ultrahigh Porosity in Metal-Organic Frameworks

(2010) H. Furukawa et al.   SCIENCE

Direct Observation and Quantification of CO2Binding Within an Amine-Functionalized Nanoporous Solid

(2010) Ramanathan Vaidhyanathan et al.   SCIENCE

Using molecular simulation to characterise metal–organic frameworks for adsorption applications

(2009) Tina Düren et al.   CHEMICAL SOCIETY REVIEWS

TraPPE-UA Force Field for Acrylates and Monte Carlo Simulations for Their Mixtures with Alkanes and Alcohols

(2009) Katie A. Maerzke et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Quantum Chemical Prediction of Pathways and Rate Constants for Reactions of CO and CO2 with Vacancy Defects on Graphite (0001) Surfaces

(2009) S. C. Xu et al.   Journal of Physical Chemistry C

Strong CO2Binding in a Water-Stable, Triazolate-Bridged Metal−Organic Framework Functionalized with Ethylenediamine

(2009) Aude Demessence et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Correlation of the applied electrical field and CO adsorption/desorption behavior on Al-doped graphene

(2009) Z.M. Ao et al.   SOLID STATE COMMUNICATIONS

Synthesis, Characterization, and Carbon Dioxide Adsorption of Covalently Attached Polyethyleneimine-Functionalized Single-Wall Carbon Nanotubes

(2008) Eoghan P. Dillon et al.   ACS Nano

Amine-modified ordered mesoporous silica: Effect of pore size on carbon dioxide capture

(2008) V. Zeleňák et al.   CHEMICAL ENGINEERING JOURNAL

Review of solutions to global warming, air pollution, and energy security

(2008) Mark Z. Jacobson   Energy & Environmental Science