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

Yang Guo; Zheng Zeng; Liqing Li; Changqing Su; Ruofei Chen; Chunhao Wang; Ke Zhou; Xiang Xu; Hailong Li

doi:10.1021/acsami.9b10804

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

ACS Applied Materials & Interfaces ◽

10.1021/acsami.9b10804 ◽

2019 ◽

Vol 11 (37) ◽

pp. 34241-34250 ◽

Cited By ~ 7

Author(s):

Yang Guo ◽

Zheng Zeng ◽

Liqing Li ◽

Changqing Su ◽

Ruofei Chen ◽

...

Keyword(s):

Density Functional Theory ◽

Monte Carlo ◽

Surface Functionalization ◽

Density Functional ◽

Competitive Adsorption ◽

Grand Canonical Monte Carlo ◽

Functional Theory ◽

Grand Canonical

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Structure of Inhomogeneous Attractive and Repulsive Hard-Core Yukawa Fluid: Grand Canonical Monte Carlo Simulation and Density Functional Theory Study

The Journal of Physical Chemistry B ◽

10.1021/jp045112h ◽

2005 ◽

Vol 109 (8) ◽

pp. 3512-3518 ◽

Cited By ~ 33

Author(s):

Feng-Qi You ◽

Yang-Xin Yu ◽

Guang-Hua Gao

Keyword(s):

Density Functional Theory ◽

Monte Carlo Simulation ◽

Monte Carlo ◽

Density Functional ◽

Hard Core ◽

Density Functional Theory Study ◽

Grand Canonical Monte Carlo ◽

Functional Theory ◽

Yukawa Fluid ◽

Grand Canonical

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Density Functional Theory and Grand Canonical Monte Carlo Simulations of the Hydrogen Storage Properties of Partially Truncated and Open Cage C 60 Fullerenes

Chinese Physics Letters ◽

10.1088/0256-307x/28/11/113102 ◽

2011 ◽

Vol 28 (11) ◽

pp. 113102 ◽

Cited By ~ 1

Author(s):

Xiao-Dong Li ◽

Yong-Jian Tang ◽

Xin-Lu Cheng ◽

Hong Zhang

Keyword(s):

Density Functional Theory ◽

Monte Carlo ◽

Hydrogen Storage ◽

Monte Carlo Simulations ◽

Density Functional ◽

Grand Canonical Monte Carlo ◽

Functional Theory ◽

Hydrogen Storage Properties ◽

Grand Canonical ◽

Storage Properties

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A density functional theory and grand canonical Monte Carlo simulations study the hydrogen storage on the Li-decorated net-τ

International Journal of Hydrogen Energy ◽

10.1016/j.ijhydene.2021.04.027 ◽

2021 ◽

Author(s):

Mingmin Shi ◽

Qiang Wu ◽

Xin Huang ◽

Zhaoshun Meng ◽

Yunhui Wang ◽

...

Keyword(s):

Density Functional Theory ◽

Monte Carlo ◽

Hydrogen Storage ◽

Monte Carlo Simulations ◽

Density Functional ◽

Grand Canonical Monte Carlo ◽

Functional Theory ◽

Grand Canonical

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The effect of topology in Lewis pair functionalized metal organic frameworks on CO2 adsorption and hydrogenation

Catalysis Science & Technology ◽

10.1039/c8cy01018h ◽

2018 ◽

Vol 8 (18) ◽

pp. 4609-4617 ◽

Cited By ~ 7

Author(s):

Jingyun Ye ◽

Lin Li ◽

J. Karl Johnson

Keyword(s):

Density Functional Theory ◽

Monte Carlo ◽

Flue Gas ◽

Density Functional ◽

Co2 Adsorption ◽

Metal Organic Frameworks ◽

Grand Canonical Monte Carlo ◽

Functional Theory ◽

Metal Organic ◽

Grand Canonical

We have used density functional theory and classical grand canonical Monte Carlo simulations to identify two functionalized metal organic frameworks (MOFs) that have the potential to be used for both CO2 capture from flue gas and catalytic conversion of CO2 to valuable chemicals.

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Influence of unlike dispersive interactions on methane adsorption in graphite: a grand canonical Monte Carlo simulation and classical density functional theory study

The European Physical Journal B ◽

10.1140/epjb/e2015-60668-1 ◽

2015 ◽

Vol 88 (11) ◽

Cited By ~ 6

Author(s):

Matthew Lasich ◽

Deresh Ramjugernath

Keyword(s):

Density Functional Theory ◽

Monte Carlo Simulation ◽

Monte Carlo ◽

Density Functional ◽

Methane Adsorption ◽

Density Functional Theory Study ◽

Grand Canonical Monte Carlo ◽

Functional Theory ◽

Grand Canonical

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Adsorption of light gases in covalent organic frameworks: comparison of classical density functional theory and grand canonical Monte Carlo simulations

Microporous and Mesoporous Materials ◽

10.1016/j.micromeso.2021.111263 ◽

2021 ◽

pp. 111263

Author(s):

Christopher Kessler ◽

Johannes Eller ◽

Joachim Gross ◽

Niels Hansen

Keyword(s):

Density Functional Theory ◽

Monte Carlo ◽

Monte Carlo Simulations ◽

Density Functional ◽

Covalent Organic Frameworks ◽

Grand Canonical Monte Carlo ◽

Functional Theory ◽

Grand Canonical

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Nonlocal Density Functional Theory and Grand Canonical Monte Carlo Molecular Simulations of Water Adsorption in Confined Media

The Journal of Physical Chemistry C ◽

10.1021/jp505239e ◽

2014 ◽

Vol 118 (43) ◽

pp. 24905-24914 ◽

Cited By ~ 14

Author(s):

Carine Malheiro ◽

Bruno Mendiboure ◽

José-Manuel Míguez ◽

Manuel M. Piñeiro ◽

Christelle Miqueu

Keyword(s):

Density Functional Theory ◽

Monte Carlo ◽

Density Functional ◽

Water Adsorption ◽

Molecular Simulations ◽

Grand Canonical Monte Carlo ◽

Functional Theory ◽

Confined Media ◽

Grand Canonical

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Analysis of SO2 Physisorption by Edge-Functionalized Nanoporous Carbons Using Grand Canonical Monte Carlo Methods and Density Functional Theory: Implications for SO2 Removal

ACS Omega ◽

10.1021/acsomega.1c05000 ◽

2021 ◽

Author(s):

Ruyi Zhao ◽

Guodong Liu ◽

Guohua Wei ◽

Jihui Gao ◽

Huilin Lu

Keyword(s):

Density Functional Theory ◽

Monte Carlo ◽

Monte Carlo Methods ◽

Density Functional ◽

Grand Canonical Monte Carlo ◽

Nanoporous Carbons ◽

Functional Theory ◽

So2 Removal ◽

Grand Canonical

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A Combined Density Functional Theory and Monte Carlo Investigation of the Competitive Adsorption of Atomic Oxygen and Chlorine to the Ni (111) Surface

Journal of The Electrochemical Society ◽

10.1149/2.0031807jes ◽

2018 ◽

Vol 165 (7) ◽

pp. C302-C309 ◽

Cited By ~ 6

Author(s):

Adib J. Samin ◽

Christopher D. Taylor

Keyword(s):

Density Functional Theory ◽

Monte Carlo ◽

Density Functional ◽

Atomic Oxygen ◽

Competitive Adsorption ◽

Functional Theory ◽

Monte Carlo Investigation

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Effect of axial molecules and linker length on CO2 adsorption and selectivity of CAU-8: a combined DFT and GCMC simulation study

RSC Advances ◽

10.1039/d0ra10121d ◽

2021 ◽

Vol 11 (21) ◽

pp. 12460-12469

Author(s):

Diem Thi-Xuan Dang ◽

Hieu Trung Hoang ◽

Tan Le Hoang Doan ◽

Nam Thoai ◽

Yoshiyuki Kawazoe ◽

...

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Co2 Adsorption ◽

Metal Organic Framework ◽

Adsorption Properties ◽

Grand Canonical Monte Carlo ◽

Functional Theory ◽

Gcmc Simulation ◽

Metal Organic ◽

Grand Canonical

Density Functional Theory (DFT) and Grand Canonical Monte Carlo (GCMC) calculations are performed to study the structures and CO2 adsorption properties of the newly designed metal–organic framework based on the CAU-8 prototype.

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