First-principles study on adsorption of gas molecules by metal Sc modified Ti<sub>2</sub>CO<sub>2</sub>

Wu Yu-Yang; Li Wei; Ren Qing-Ying; Li Jin-Ze; Xu Wei; Xu Jie

doi:10.7498/aps.73.20231432

Abstract

MXene materials have received increasing attention due to their unique properties and potential applications. Ti₂CO₂, as a typical MXene material that has been prepared, has been widely studied. The adsorption characteristics of two-dimensional materials for gas molecules can be significantly improved through transition metal modification. However, there are few studies on the use of transition metals to modify Ti₂CO₂. In this work, the adsorption processes of different harmful gases (CO, NH₃, NO, SO₂, CH₄, H₂S) on the surfaces of these two materials, i.e. Ti₂CO₂ and metal Sc modified Ti₂CO_2, are studied and analyzed based on first-principles density functional theory and generalized gradient method. The geometric optimization calculation of the metal-modified adsorption harmful gas structure is carried out, and the kinetic energy cutoff energy of the plane wave basis set is taken as 450 eV. The calculation results show that the structure in which Sc atoms are located above the C atoms in the hollow position has a large binding energy, but it is smaller than the experimental value of the cohesive energy of solid Sc (3.90 eV). Sc atoms can effectively avoid clustering. Surface Sc metal provides active sites for gas adsorption. By analyzing the optimal adsorption points, adsorption energy and other parameters of different gases, the adsorption effects of metal Sc-modified Ti₂CO₂ on these gases are analyzed. Among them, the adsorption effect of SO₂ is better, the adsorption energy is increased from –0.314 eV to –2.043 eV, and the adsorption effects of other gases are improved. Due to the introduction of new atoms on the surface of Ti₂CO₂, the carrier density and carrier mobility of the material are increased, thereby improving the charge transfer on the surface of the material, which is beneficial to its sensitivity to gas molecules. The results of density of states and work function further verify that the carrier density and carrier mobility of Sc-Ti₂CO₂ are increased, which is beneficial to gas adsorption. It is expected that the metal Sc-modified Ti₂CO₂ becomes an excellent gas-sensing material for the detection of CO, NH₃, NO, SO₂, CH₄ and H₂S, and the present work can provide a reference for theoretically studying the gas-sensing performance of metal Sc-modified Ti₂CO₂ materials.

Keywords:

Authors and contacts

1.
College of Electronic and Optical Engineering & College of Flexible Electronics (Future Technology), Nanjing University of Posts and Telecommunications, Nanjing 210023, China
2.
School of Integrated Circuit Science and Engineering, Nanjing University of Posts and Telecommunications, Nanjing 210023, China

Corresponding author: Li Wei, liw@njupt.edu.cn

Funds: Project supported by the Major Project of Natural Science Research in Universities of Jiangsu Province, China (Grant No. 20KJA510001), the “Six Talents” High-level Talent Program of Jiangsu Province, and the Young and Middle-aged Academic Leader Program of Jiangsu University Blue Project, China.

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References

[1]	徐强, 段康, 谢浩, 张秦蓉, 梁本权, 彭祯凯, 李卫 2021 物理学报 70 157101 Google Scholar Xu Q, Duan K, Xie H, Zhang Q R, Liang B Q, Peng Z K, Li W 2021 Acta Phys. Sin. 70 157101 Google Scholar
[2]	丁超, 李卫, 刘菊燕, 王琳琳, 蔡云, 潘沛锋 2018 物理学报 67 213102 Google Scholar Ding C, Li W, Liu J Y, Wang L L, Cai Y, Pan P F 2018 Acta Phys. Sin. 67 213102 Google Scholar
[3]	Naguib M, Kurtoglu M, Presser V, Lu J, Niu J, Heon M, Barsoum M W 2011 Adv. Mater. 23 4248 Google Scholar
[4]	Anasori B, Lukatskaya M R, Gogotsi Y 2017 Nat. Rev. Mater. 2 1
[5]	Naguib M, Mochalin V N, Barsoum M W, Gogotsi Y 2014 Adv. Mater. 26 992 Google Scholar
[6]	Verger L, Natu V, Carey M, Barsoum M W 2019 Trends Chem. 1 656 Google Scholar
[7]	Alhabeb M, Maleski K, Anasori B, Lelyukh P, Clark L, Sin S, Gogotsi Y 2017 Chem. Mater. 29 7633 Google Scholar
[8]	Chen J, Chen K, Tong D Y, Huang Y J, Zhang J W, Xue J M, Chen T 2015 Chem. Commun. 51 314 Google Scholar
[9]	Xu B Z, Zhu M S, Zhang W C, Zhen X, Pei Z X, Xue Q, Zhi C Y, Shi P 2016 Advanced Materials. 28 3411 Google Scholar
[10]	Li N, Chen X, Ong W J, MacFarlane D R, Zhao X, Cheetham A K, Sun C 2017 Acs Nano 11 10825 Google Scholar
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[16]	Tang Q, Zhou Z, Shen P W 2012 J. Am. Chem. So. 134 16909 Google Scholar
[17]	Xie Y, Naguib M, Mochalin V N, Barsoum M W, Gogotsi Y, Yu X, Kent P R 2014 J. Am. Chem. So. 136 6385 Google Scholar
[18]	Zhang Y Q, Zha X H, Luo K, Qiu N X, Zhou Y H, He J, Chai Z F, Huang Z R, Huang Q, Liang Y X, Du S Y 2019 J. Phys. Chem. C 123 6802 Google Scholar
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[25]	Hussain T, Vovusha H, Kaewmaraya T, Karton A, Amornkitbamrung V, Ahuja R 2018 Nanotechnology 29 415502 Google Scholar
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[28]	Zhou Q X, Wang L, Ju W W, Zhao Z H, Hou J, Yong Y L, Miao H Y 2023 Phys. Lett. A 477 128919 Google Scholar
[29]	Sun Q, Wang Q, Jena P, Kawazoe Y 2005 J. Am. Chem. So. 127 14582 Google Scholar
[30]	Philipsen P H T, Baerends E J 2006 Phys. Rev. B 54 5326
[31]	王怡然, 王丽芳, 袁东玉, 孔月月, 马淑红 2019 原子与分子物理学报 36 568 Google Scholar Wang Y R, Wang L F, Yuan D Y, Kong Y Y, Ma S H 2019 J. Atom. Mol. Phys. 36 568 Google Scholar
[32]	Li X H, Cui H L, Zhang R Z, Li S S 2020 Vacuum 179 109574 Google Scholar
[33]	Ali S, Xie Z, Xu H 2021 Chem. Phys. Chem. 22 2352 Google Scholar
[34]	Khazaei M, Arai M, Sasaki T, Ranjbar A, Liang Y, Yunoki S 2015 Phys. Rev. B 92 075411 Google Scholar
[35]	Peng S, Cho K, Qi P, Dai H 2004 Chem. Phys. Lett. 387 271 Google Scholar

Cited By

图 1 (a) Ti₂CO₂结构图; (b) Sc-Ti₂CO₂结构图

Figure 1. (a) Ti₂CO₂ structure diagram; (b) Sc-Ti₂CO₂ structure diagram.

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图 2 (a) Sc原子在C顶位和下层Ti顶位; (b) Sc原子在C顶位和上层Ti顶位; (c) Sc原子在下层Ti顶位和上层Ti顶位

Figure 2. (a) Sc atoms on top of C and lower Ti; (b) Sc atoms on top of C and upper Ti; (c) Sc atoms on top of lower Ti and upper Ti.

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图 3 Ti₂CO₂和Sc-Ti₂CO₂能带图

Figure 3. Ti₂CO₂ and Sc-Ti₂CO₂ energy band map.

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图 4 3个不同吸附点位

Figure 4. Three different adsorption sites.

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图 5 不同气体在Ti₂CO₂上的吸附图

Figure 5. Adsorption diagram of different gases on Ti₂CO₂.

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图 6 不同气体在Sc-Ti₂CO₂上的吸附图

Figure 6. Adsorption diagram of different gases on Sc-Ti₂CO₂.

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图 7 O₂在Sc-Ti₂CO₂上的吸附图

Figure 7. Adsorption diagram of O₂ on Sc-Ti₂CO₂.

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图 8 气体分子在不同温度下的恢复时间

Figure 8. Recovery time of gas molecules at different temperatures.

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图 9 Sc-Ti₂CO₂的态密度和分态密度图

Figure 9. Plot of state density and fractal density of Sc-Ti₂CO₂.

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图 10 不同气体吸附在本征Ti₂CO₂表面和 Sc-Ti₂CO₂表面的态密度和分态密度图　(a) CO; (b) NH₃; (c) NO; (d) SO₂; (e) CH₄; (f) H₂S

Figure 10. State densities and fractal densities of different gases adsorbed on the surface of intrinsic Ti₂CO₂ and Sc-Ti₂CO₂: (a) CO; (b) NH₃; (c) NO; (d) SO₂; (e) CH₄; (f) H₂S.

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图 11 不同吸附体系的功函数

Figure 11. Work functions of different adsorption systems.

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表 1 不同气体与Ti₂CO₂和Sc-Ti₂CO₂单层间的吸附能和电荷转移

Table 1. Adsorption energy and charge transfer between different gases and Ti₂CO₂ and Sc-Ti₂CO₂ monolayer.

基底材料	吸附气体	E_ad/eV	CT(e)
Ti₂CO₂	NO	–0.026	0.12
	CO	–0.238	0.04
	NH₃	–0.108	0.20
	SO₂	–0.314	0.04
	CH₄	–0.291	0.00
	H₂S	–0.140	0.04
Sc-Ti₂CO₂	NO	–1.421	–0.150
	CO	–0.735	–0.130
	NH₃	–1.385	0.310
	SO₂	–2.043	–0.170
	CH₄	–0.537	–0.380
	H₂S	–0.898	0.320

DownLoad: CSV

[1]	徐强, 段康, 谢浩, 张秦蓉, 梁本权, 彭祯凯, 李卫 2021 物理学报 70 157101 Google Scholar Xu Q, Duan K, Xie H, Zhang Q R, Liang B Q, Peng Z K, Li W 2021 Acta Phys. Sin. 70 157101 Google Scholar
[2]	丁超, 李卫, 刘菊燕, 王琳琳, 蔡云, 潘沛锋 2018 物理学报 67 213102 Google Scholar Ding C, Li W, Liu J Y, Wang L L, Cai Y, Pan P F 2018 Acta Phys. Sin. 67 213102 Google Scholar
[3]	Naguib M, Kurtoglu M, Presser V, Lu J, Niu J, Heon M, Barsoum M W 2011 Adv. Mater. 23 4248 Google Scholar
[4]	Anasori B, Lukatskaya M R, Gogotsi Y 2017 Nat. Rev. Mater. 2 1
[5]	Naguib M, Mochalin V N, Barsoum M W, Gogotsi Y 2014 Adv. Mater. 26 992 Google Scholar
[6]	Verger L, Natu V, Carey M, Barsoum M W 2019 Trends Chem. 1 656 Google Scholar
[7]	Alhabeb M, Maleski K, Anasori B, Lelyukh P, Clark L, Sin S, Gogotsi Y 2017 Chem. Mater. 29 7633 Google Scholar
[8]	Chen J, Chen K, Tong D Y, Huang Y J, Zhang J W, Xue J M, Chen T 2015 Chem. Commun. 51 314 Google Scholar
[9]	Xu B Z, Zhu M S, Zhang W C, Zhen X, Pei Z X, Xue Q, Zhi C Y, Shi P 2016 Advanced Materials. 28 3411 Google Scholar
[10]	Li N, Chen X, Ong W J, MacFarlane D R, Zhao X, Cheetham A K, Sun C 2017 Acs Nano 11 10825 Google Scholar
[11]	Azofra L M, Li N, MacFarlane D R, Sun C 2016 Energy Environ. Sci. 9 2545 Google Scholar
[12]	Ren C E, Zhao M Q, Makaryan T, Halim J, Boota M, Kota S, Gogotsi Y 2016 Chem. Electro. Chem. 3 689 Google Scholar
[13]	Huang K, Li Z, Lin J, Han G, Huang P 2018 Chem. Soc. Rev. 47 5109 Google Scholar
[14]	Lee E, VahidMohammadi A, Prorok B C, Yoon Y S, Beidaghi M, Kim D J 2017 ACS Appl. Mater. Interfaces 9 37184 Google Scholar
[15]	Naguib M, Mashtalir O, Carle J, Presser V, Lu J, Hultman L, Barsoum M W 2012 ACS Nano 6 1322 Google Scholar
[16]	Tang Q, Zhou Z, Shen P W 2012 J. Am. Chem. So. 134 16909 Google Scholar
[17]	Xie Y, Naguib M, Mochalin V N, Barsoum M W, Gogotsi Y, Yu X, Kent P R 2014 J. Am. Chem. So. 136 6385 Google Scholar
[18]	Zhang Y Q, Zha X H, Luo K, Qiu N X, Zhou Y H, He J, Chai Z F, Huang Z R, Huang Q, Liang Y X, Du S Y 2019 J. Phys. Chem. C 123 6802 Google Scholar
[19]	Li X H, Zhang R Z, Cui H L 2020 ACS Omega 5 18403 Google Scholar
[20]	Zhang X, Zhang Z H, Li J L, Zhao X D, Wu D H, Zhou Z 2017 J. Mater. Chem. A 5 12899 Google Scholar
[21]	Yu X F, Li Y C, Cheng J B, Liu Z B, Li Q Z, Li W Z, Xiao B 2015 ACS Appl. Mater. Interfaces 7 13707 Google Scholar
[22]	谢浩, 李卫, 任青颖, 郑加金, 解其云, 王祥夫 2023 微纳电子技术 60 549 Xie H, Li W, Ren Q Y, Zheng J J, Xie Q Y, Wang X F 2023 Micronanoelectron. Tech. 60 549
[23]	Zhao J, Li W, Feng Y, Li J, Bai G, Xu J 2020 Appl. Phys. A 126 1 Google Scholar
[24]	Zhu C, Liang J X, Wang Y G, Li J 2022 Chin. J. Catal. 43 1830 Google Scholar
[25]	Hussain T, Vovusha H, Kaewmaraya T, Karton A, Amornkitbamrung V, Ahuja R 2018 Nanotechnology 29 415502 Google Scholar
[26]	Segall M D, Lindan P J, Probert M A, Pickard C J, Hasnip P J, Clark S J, Payne M C 2002 J. Phys-Cond. Mat. 14 2717 Google Scholar
[27]	Perdew J P, Chevary J A, Vosko S H, Jackson K A, Pederson M R, Singh D J, Fiolhais C 1992 Phys. Rev. B 46 6671 Google Scholar
[28]	Zhou Q X, Wang L, Ju W W, Zhao Z H, Hou J, Yong Y L, Miao H Y 2023 Phys. Lett. A 477 128919 Google Scholar
[29]	Sun Q, Wang Q, Jena P, Kawazoe Y 2005 J. Am. Chem. So. 127 14582 Google Scholar
[30]	Philipsen P H T, Baerends E J 2006 Phys. Rev. B 54 5326
[31]	王怡然, 王丽芳, 袁东玉, 孔月月, 马淑红 2019 原子与分子物理学报 36 568 Google Scholar Wang Y R, Wang L F, Yuan D Y, Kong Y Y, Ma S H 2019 J. Atom. Mol. Phys. 36 568 Google Scholar
[32]	Li X H, Cui H L, Zhang R Z, Li S S 2020 Vacuum 179 109574 Google Scholar
[33]	Ali S, Xie Z, Xu H 2021 Chem. Phys. Chem. 22 2352 Google Scholar
[34]	Khazaei M, Arai M, Sasaki T, Ranjbar A, Liang Y, Yunoki S 2015 Phys. Rev. B 92 075411 Google Scholar
[35]	Peng S, Cho K, Qi P, Dai H 2004 Chem. Phys. Lett. 387 271 Google Scholar

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First-principles study on adsorption of gas molecules by metal Sc modified Ti₂CO₂

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Corresponding author: Li Wei, liw@njupt.edu.cn

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First-principles study on adsorption of gas molecules by metal Sc modified Ti2CO2

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Corresponding author: Li Wei, liw@njupt.edu.cn

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First-principles study on adsorption of gas molecules by metal Sc modified Ti₂CO₂