CO2 abatement using two-dimensional MXene carbides
作者： Ángel Morales-García , Adrián Fernández-Fernández , Francesc Viñes , Francesc Illas
DOI: 10.1039/C7TA11379J
关键词:
摘要: Two-dimensional transition metal carbides with a formula of M2C (M = Ti, Zr, Hf, V, Nb, Ta, Cr, Mo, W) have been recently synthesized and isolated, are here presented as very promising candidates for carbon dioxide (CO2) capture, storage, activation. By means density functional theory investigations including dispersion we show the strong CO2 uptake activation on compounds, where estimates adsorption desorption rates indicate their capacity even at low partial pressures high temperatures. The compounds feature noteworthy loading capacities ranging from 2.34 to 8.25 mol kg−1, making them practical materials abatement.
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sci-hub.se 参考文章(39)
Louis E. Toth, Transition Metal Carbides and Nitrides ,(1971)
Víctor A. de la Peña O’Shea, Silvia González, Francesc Illas, José L.G. Fierro, Evidence for spontaneous CO2 activation on cobalt surfaces Chemical Physics Letters. ,vol. 454, pp. 262- 268 ,(2008) , 10.1016/J.CPLETT.2008.02.004
John P. Perdew, Kieron Burke, Matthias Ernzerhof, Generalized Gradient Approximation Made Simple Physical Review Letters. ,vol. 77, pp. 3865- 3868 ,(1996) , 10.1103/PHYSREVLETT.77.3865
Francesc Viñes Solana, Carmen Sousa Romero, Ping Liu, José A Rodríguez, Francesc Illas i Riera, None, A systematic density functional theory study of the electronic structure of bulk and (001) surface of transition-metals carbides Journal of Chemical Physics. ,vol. 122, pp. 174709- 174709 ,(2005) , 10.1063/1.1888370
Michael Naguib, Olha Mashtalir, Joshua Carle, Volker Presser, Jun Lu, Lars Hultman, Yury Gogotsi, Michel W. Barsoum, Two-dimensional transition metal carbides. ACS Nano. ,vol. 6, pp. 1322- 1331 ,(2012) , 10.1021/NN204153H
H.-J. Freund, M.W. Roberts, Surface chemistry of carbon dioxide Surface Science Reports. ,vol. 25, pp. 225- 273 ,(1996) , 10.1016/S0167-5729(96)00007-6
Sergio Posada-Pérez, Francesc Viñes, Pedro J. Ramirez, Alba B. Vidal, José A. Rodriguez, Francesc Illas, The bending machine: CO2 activation and hydrogenation on δ-MoC(001) and β-Mo2C(001) surfaces Physical Chemistry Chemical Physics. ,vol. 16, pp. 14912- 14921 ,(2014) , 10.1039/C4CP01943A
Dan C. Sorescu, Jerry A. Boatz, Donald L. Thompson, First-principles calculations of the adsorption of nitromethane and 1,1-diamino-2,2-dinitroethylene (FOX-7) molecules on the α-Al2O3(0001) surface Journal of Physical Chemistry B. ,vol. 109, pp. 1451- 1463 ,(2003) , 10.1021/JP046193K
Yan Jiao, Aijun Du, Zhonghua Zhu, Victor Rudolph, Gao Qing (Max) Lu, Sean C. Smith, A density functional theory study on CO2 capture and activation by graphene-like boron nitride with boron vacancy Catalysis Today. ,vol. 175, pp. 271- 275 ,(2011) , 10.1016/J.CATTOD.2011.02.043