A theoretical study on the application of different carbonaceous nanostructures in K-ion batteries
Monatshefte für Chemie und verwandte Teile anderer Wissenschaften - Tập 151 - Trang 1329-1336 - 2020
Tóm tắt
The possible usage of different carbon nanostructures, including C24 nanocage, carbon nanotube (CNT), and hexa-peri-hexabenzocoronene nanographene (HBC) is studied in the anode of K-ion batteries (KIBs) by DFT calculations. Based on the calculations, both of K and K+ species preferentially adsorb on the center of a hexagon of the studied nanostructures. The results show that the underlying mechanism of the K+ adsorption is the cation-π interaction, and by increasing the curvature of the adsorbents the interaction becomes weaker. When the curvature is reduced, the adsorption energy of the K atom becomes more positive and the adsorption mechanism changes from ionic to nonionic. This study suggests that the mechanism of the strength of K interaction and the structure curvature are the main factors in determining the cell voltage (Ucell) of the KIBs. The C24 cage generates a negative Ucell which is physically meaningless, and it cannot be used as an anode material. The CNT produces a very small Ucell of 0.09 V, while the HBC is suggested to be a proper nanostructure for use in the KIBs because of its large Ucell about 1.45 V.
Tài liệu tham khảo
Dahn JR, Zheng T, Liu Y, Xue J (1995) Science 270:590
Johannes MD, Swider-Lyons K, Love CT (2016) Solid State Ionics 286:83
Armand M, Tarascon J-M (2008) Nature 451:652
Kino K, Yonemura M, Ishikawa Y, Kamiyama T (2016) Solid State Ionics 288:257
Palomares V, Serras P, Villaluenga I, Hueso KB, Carretero-González J, Rojo T (2012) Energy Environ Sci 5:5884
Bagheri Z, Mirzaei M, Hadipour N, Abolhassani M (2008) J Comput Theor Nanosci 5:614
Behmagham F, Asadi Z, Jamal Sadeghi Y (2018) Chem Rev Lett 1:68
Peyghan AA, Baei MT, Hashemian S, Torabi P (2013) J Mol Model 19:859
Hadipour NL, Ahmadi Peyghan A, Soleymanabadi H (2015) J Phys Chem C 119:6398
Noei M, Peyghan AA (2013) J Mol Model 19:3843
Mirzaei M, Mirzaei M (2011) Solid State Sci 13:244
Amir Siadati S, Kula K, Babanezhad E (2019) Chem Rev Lett 2:2
Esrafili MD (2019) Chem Rev Lett 2:19
Najafi E, Behmagham F, Shaabani N, Shojaei N (2019) Chem Rev Lett 2:13
Mirzaei M (2009) Monatsh Chem 140:1275
Shakerzadeh E (2019) Monatsh Chem 150:1745
Mirzaei M (2009) Zeitsch Phys Chem 223:815
Rastegar SF, Peyghan AA, Soleymanabadi H (2015) Phys E 68:22
Winter M, Appel WK, Evers B, Hodal T, Möller KC, Schneider I, Wachtler M, Wagner MR, Wrodnigg GH, Besenhard JO (2001) Monatsh Chem 132:473
Gao W, Yan L, Li Y, Najafi M (2019) Monatsh Chem 150:2025
Peyghan AA, Noei M (2014) J Mex Chem Soc 58:46
Jafari A, Shareghi B, Hosseini-Koupaei M, Farhadian S (2020) Monatsh Chem 151:429
Lee SW, Yabuuchi N, Gallant BM, Chen S, Kim B-S (2010) Nat Nanotech 5:531
Ivanishchev AV, Churikov AV, Ivanishcheva IA (2017) Monatsh Chem 148:481
Heidari M, Janjanpour N, Vakili M, Daneshmehr S, Jalalierad K, Alipour F (2018) Chem Rev Lett 1:45
Gao B, Kleinhammes A, Tang X, Bower C, Fleming L, Wu Y, Zhou O (1999) Chem Phys Lett 307:153
Jang BZ, Zhamu A (2008) J Mater Sci 43:5092
Gupta V, Chaudhary N, Srivastava R (2011) J Am Chem Soc 133:9960
Gomez De Arco L, Zhang Y, Schlenker CW, Ryu K, Thompson ME, Zhou C (2010) ACS Nano 4:2865
Müllen K, Rabe JP (2008) Acc Chem Res 41:511
Hosseinian A, Gharachorloo A, Mohazzab Lighvani T, Delir Kheirollahi Nezhad P, Vessally E (2018) Appl Organ Chem 32:4486
Iyer VS, Wehmeier M, Brand JD, Keegstra MA, Müllen K (1997) Ang Chem Int Ed 36:1604
Salari AA (2017) C R Chim 20:758
Chang Y, Zhang J, Sun H, Hong B, An Z, Wang R (2005) Int Quant Chem 105:142
Bagheri Z (2016) Appl Surf Sci 383:294
Baker TA, Head-Gordon M (2010) J Phys Chem A 114:10326
Dong M, He C, Zhang W (2017) J Mater Chem C 5:3830
Meng YS, Arroyo-de Dompablo ME (2009) Energy Environ Sci 2:589
Hosseinian A, Khosroshahi ES, Nejati K, Edjlali E, Vessally E (2017) J Mol Model 23:354
Zhang H, Zhao M, He X, Wang Z, Zhang X, Liu X (2011) J Phys Chem C 115:8845
He C, Zhang J, Zhang W, Li T (2019) J Phys Chem C 123:5157
Peyghan AA, Baei MT, Hashemian S, Torabi P (2013) J Clust Sci 24:591
Peyghan AA, Baei MT, Hashemian S (2013) J Clust Sci 24:341
Beheshtian J, Noei M, Soleymanabadi H, Peyghan AA (2013) Thin Solid Films 534:650
Grimme S (2004) J Comput Chem 25:1463
Schmidt MW, Baldridge KK, Boatz JA, Elbert ST, Gordon MS, Jensen JH, Koseki S, Matsunaga N, Nguyen KA, Su S, Windus TL, Dupuis M, Montgomery JA (1993) J Comput Chem 14:1347
Boys SF, Bernardi F (1970) Mol Phys 19:553
O’Boyle N, Tenderholt A, Langner K (2008) J Comput Chem 29:839
Li T, He C, Zhang W (2019) J Mater Chem A 7:4134