First-row transition-metal-doped graphyne for ultrahigh-performance CO2 capture and separation over N2/CH4/H2

DFT study of the electronic and structural properties of single Al and N atoms and Al-N co-doped graphyne toward hydrogen storage

(2019) Fariba Akbari et al.   APPLIED SURFACE SCIENCE

Exceptional hydrogen storage achieved by screening nearly half a million metal-organic frameworks

(2019) Alauddin Ahmed et al.   Nature Communications

Theoretical study of heterofullerene-linked metal–organic framework with lithium doping for CO2 capture and separation from CO2/CH4 and CO2/H2 mixtures

(2019) Genjian Xu et al.   MICROPOROUS AND MESOPOROUS MATERIALS

Electrochemical CO 2 Reduction to C 1 Products on Single Nickel/Cobalt/Iron‐Doped Graphitic Carbon Nitride: A DFT Study

(2019) Chen Guo et al.   ChemSusChem

Single cobalt atom anchored on N-doped graphyne for boosting the overall water splitting

(2019) Xiaoping Gao et al.   APPLIED SURFACE SCIENCE

Mechanistic insights into porous graphene membranes for helium separation and hydrogen purification

(2018) Shuxian Wei et al.   APPLIED SURFACE SCIENCE

A search for selectivity to enable CO2 capture with porous adsorbents

(2018) M. Oschatz et al.   Energy & Environmental Science

Ultra-microporous N-doped carbon from polycondensed framework precursor for CO 2 adsorption

(2018) Zhihong Tian et al.   MICROPOROUS AND MESOPOROUS MATERIALS

Li-modified nanoporous carbons for high-performance adsorption and separation of CO 2 over N 2 : A combined DFT and GCMC computational study

(2018) Xuefeng Liu et al.   Journal of CO2 Utilization

Novel Covalent Triazine Framework for High-Performance CO2 Capture and Alkyne Carboxylation Reaction

(2018) Qin-Qin Dang et al.   ACS Applied Materials & Interfaces

Microporous mixed-metal mixed-ligand metal organic framework for selective CO2 capture

(2018) Rahul Maity et al.   CRYSTENGCOMM

Controlled doping of transition metal dichalcogenides by metal work function tuning in phthalocyanine compounds

(2018) Christopher J. Benjamin et al.   Nanoscale

Efficient Selective Electroreduction of CO2 by Single Atom Catalyst TM-Pc Monolayers

(2018) Jinhang Liu et al.   ACS Sustainable Chemistry & Engineering

Excellent membranes for hydrogen purification: Dumbbell-shaped porous γ-graphynes

(2017) Pengpeng Sang et al.   INTERNATIONAL JOURNAL OF HYDROGEN ENERGY

Ca-Embedded C2N: an efficient adsorbent for CO2 capture

(2017) Yuzhen Liu et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

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

Recent advances in the synthesis of covalent organic frameworks for CO 2 capture

(2017) Abass A. Olajire   Journal of CO2 Utilization

Theoretical study of a tunable and strain-controlled nanoporous graphenylene membrane for multifunctional gas separation

(2016) Lei Zhu et al.   Journal of Materials Chemistry A

Amine-Based CO2 Capture Technology Development from the Beginning of 2013—A Review

(2015) Bryce Dutcher et al.   ACS Applied Materials & Interfaces

Transition metal adatoms on graphene: A systematic density functional study

(2015) Montserrat Manadé et al.   CARBON

RASPA: molecular simulation software for adsorption and diffusion in flexible nanoporous materials

(2015) David Dubbeldam et al.   MOLECULAR SIMULATION

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

(2015) Xiaoqing Lu et al.   Nanoscale

Highly Selective Capture of the Greenhouse Gas CO2 in Polymers

(2015) Lin-Bing Sun et al.   ACS Sustainable Chemistry & Engineering

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

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

C2N: an excellent two-dimensional monolayer membrane for He separation

(2015) Lei Zhu et al.   Journal of Materials Chemistry A

A Comparison of Advanced Monte Carlo Methods for Open Systems: CFCMC vs CBMC

(2014) Ariana Torres-Knoop et al.   Journal of Chemical Theory and Computation

Methane and carbon dioxide adsorption and diffusion in amorphous, metal-decorated nanoporous silica

(2014) Nethika S. Suraweera et al.   MOLECULAR SIMULATION

The adsorption behaviour of CH4 on microporous carbons: effects of surface heterogeneity

(2014) Dongliang Jin et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Adsorption and separation of CO2/CH4 mixtures using nanoporous adsorbents by molecular simulation

(2013) Linghong Lu et al.   FLUID PHASE EQUILIBRIA

Porous silicene as a hydrogen purification membrane

(2013) Wei Hu et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

A Review of CO2 Capture by Absorption and Adsorption

(2012) Cheng-Hsiu Yu et al.   Aerosol and Air Quality Research

Polyamine-Tethered Porous Polymer Networks for Carbon Dioxide Capture from Flue Gas

(2012) Weigang Lu et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Post-Combustion CO2 Capture Using Solid Sorbents: A Review

(2011) Arunkumar Samanta et al.   INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH

Titanium-decorated graphene oxide for carbon monoxide capture and separation

(2011) Lu Wang et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Selective gas adsorption and separation in metal–organic frameworks

(2009) Jian-Rong Li et al.   CHEMICAL SOCIETY REVIEWS

Li-modified metal–organic frameworks for CO2/CH4separation: a route to achieving high adsorption selectivity

(2009) Qing Xu et al.   JOURNAL OF MATERIALS CHEMISTRY

Computing the Heat of Adsorption using Molecular Simulations: The Effect of Strong Coulombic Interactions

(2008) T. J. H. Vlugt et al.   Journal of Chemical Theory and Computation