Density functional theory study of CO2 adsorption on metal (M=Li, Al, K, Ca) doped MgO

被引：22

作者：

Zhao, Weiling ^{[1
]}

Huang, Zhiling ^{[2
]}

Shen, Hui ^{[3
]}

Li, Xianglong ^{[4
]}

Zhao, Shaofen ^{[1
]}

Xie, Bo ^{[1
]}

Xia, Shengjie ^{[1
]}

机构：

[1] Zhejiang Univ Technol, Dept Chem, Coll Chem Engn, Hangzhou 310014, Peoples R China

[2] Huzhou Coll, Sch Life & Hlth Sci, Dept Pharmaceut Engn, Huzhou 313000, Peoples R China

[3] Zhejiang Huayuan Pigment Co Ltd, Deqing 310024, Peoples R China

[4] Beijing Univ Chem Technol, Coll Mat Sci & Engn, Beijing 100029, Peoples R China

来源：

MOLECULAR CATALYSIS | 2024年 / 553卷

基金：

中国国家自然科学基金;

关键词：

Density functional theory (DFT); CO; 2; adsorption; MgO; Crystal plane; Metal doping; CAPTURE; ACTIVATION; DFT; NI;

D O I：

10.1016/j.mcat.2023.113708

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

In this work, metal doping with magnesium oxide (M/MgO (M=Li, Al, K, Ca)) was constructed by density functional theory (DFT) methods to investigate the functions of crystal plane and doping on CO2 adsorption properties and mechanism. DFT calculations show that the appropriate crystal plane and the doping metal can improve the adsorption properties of MgO on CO2, and the effect of different planes and different types of doped metals on CO2 adsorption properties varies significantly. CO2 adsorption on the MgO(110) plane is more favorable than on the MgO(100) plane, exhibiting an adsorption energy of -1.834 eV. The structural stability and adsorption properties of MgO are enhanced through the doping of metals (Li, Al, K, Ca), with K being the superior one due to its adsorption energy of -2.148 eV. The selection of crystal plane and doped metal enhances charge transfer at interfaces, resulting in a noteworthy improvement in CO2 adsorption on M/MgO(110) plane. Additionally, the adsorption mechanism transitions from physisorption to chemisorption on the MgO(110) plane. This work combines the dual modification of crystal plane and doped metal to provide some references for the experimental study of CO2 adsorption by MgO.

引用

页数：12

共 52 条

[1] Comparative Kinetic Studies of Solid Absorber Catalyst (K/MgO) and Solid Desorber Catalyst (HZSM-5)-Aided CO2 Absorption and Desorption from Aqueous Solutions of MEA and Blended Solutions of BEA-AMP and MEA-MDEA [J].

Afari, Daniel B. ;

Coker, James ;

Narku-Tetteh, Jessica ;

Idem, Raphael .

INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH, 2018, 57 (46) :15824-15839

[2] Tuned Range-Separated Hybrids in Density Functional Theory [J].

Baer, Roi ;

Livshits, Ester ;

Salzner, Ulrike .

ANNUAL REVIEW OF PHYSICAL CHEMISTRY, VOL 61, 2010, 61 :85-109

[3] Model structures of molten salt-promoted MgO to probe the mechanism of MgCO3 formation during CO2 capture at a solid-liquid interface [J].

Bork, Alexander H. ;

Ackerl, Norbert ;

Reuteler, Joakim ;

Jog, Sachin ;

Gut, David ;

Zboray, Robert ;

Muller, Christoph R. .

JOURNAL OF MATERIALS CHEMISTRY A, 2022, 10 (32) :16803-16812

[4] Unexpected activity of MgO catalysts in oxidative coupling of methane: Effects of Ca-promoter [J].

Cho, JeongHyun ;

Kwon, Dahye ;

Yang, Inchan ;

An, Suna ;

Jung, Ji Chul .

MOLECULAR CATALYSIS, 2021, 510

[5] Lewis Acido-Basic Interactions between CO2 and MgO Surface: DFT and DRIFT Approaches [J].

Cornu, Damien ;

Guesmi, Hazar ;

Krafft, Jean-Marc ;

Lauron-Pernot, Helene .

JOURNAL OF PHYSICAL CHEMISTRY C, 2012, 116 (11) :6645-6654

[6] Global warming, climate change, air pollution and allergies [J].

D'Amato, Gennaro ;

Akdis, Cezmi A. .

ALLERGY, 2020, 75 (09) :2158-2160

[7] Monte Carlo simulations of the adsorption of CO2 on the MgO(100) surface -: art. no. 114706 [J].

Daub, CD ;

Patey, GN ;

Jack, DB ;

Sallabi, AK .

JOURNAL OF CHEMICAL PHYSICS, 2006, 124 (11)

[8]

DELRE G, 1980, ISRAEL J CHEM, V19, P265

[9] Identification of CO2 adsorption sites on MgO nanosheets by solid-state nuclear magnetic resonance spectroscopy [J].

Du, Jia-Huan ;

Chen, Lu ;

Zhang, Bing ;

Chen, Kuizhi ;

Wang, Meng ;

Wang, Yang ;

Hung, Ivan ;

Gan, Zhehong ;

Wu, Xin-Ping ;

Gong, Xue-Qing ;

Peng, Luming .

NATURE COMMUNICATIONS, 2022, 13 (01)

[10] DFT calculations of double vacancies MoS2 catalyzing water gas shift reaction: S vacancies as electron bridge promote electron transfer to H2O and CO molecules [J].

Du, Yue ;

Meng, Yue ;

Pan, Guoxiang ;

Shen, Hui ;

Yao, Yiyang ;

Xie, Bo ;

Ni, Zheming ;

Xia, Shengjie .

INTERNATIONAL JOURNAL OF HYDROGEN ENERGY, 2023, 48 (64) :24628-24639

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