One-Dimensional Confinement Inhibits Water Dissociation in Carbon Nanotubes
The effect of nanoconfinement on the self-dissociation of water constitutes an open problem whose elucidation poses a serious challenge to experiments and simulations alike. In slit pores of width ?1 nm, recent first-principles calculations have predicted that the dissociation constant of H2O increa...
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American Chemical Society
2018
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| LEADER | 09880caa a22009377a 4500 | ||
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| 001 | PAPER-25069 | ||
| 003 | AR-BaUEN | ||
| 005 | 20230518205702.0 | ||
| 008 | 190410s2018 xx ||||fo|||| 00| 0 eng|d | ||
| 024 | 7 | |2 scopus |a 2-s2.0-85052321808 | |
| 040 | |a Scopus |b spa |c AR-BaUEN |d AR-BaUEN | ||
| 100 | 1 | |a Sirkin, Y.A.P. | |
| 245 | 1 | 0 | |a One-Dimensional Confinement Inhibits Water Dissociation in Carbon Nanotubes |
| 260 | |b American Chemical Society |c 2018 | ||
| 270 | 1 | 0 | |m Hassanali, A.; Condensed Matter and Statistical Physics, International Centre for Theoretical PhysicsItaly; email: ahassana@ictp.it |
| 506 | |2 openaire |e Política editorial | ||
| 504 | |a (2017) Phys. Rev. Lett., 119, p. 056002. , Muñoz-Santiburcio and Marx | ||
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| 520 | 3 | |a The effect of nanoconfinement on the self-dissociation of water constitutes an open problem whose elucidation poses a serious challenge to experiments and simulations alike. In slit pores of width ?1 nm, recent first-principles calculations have predicted that the dissociation constant of H2O increases by almost 2 orders of magnitude [ Muñoz-Santiburcio and Marx, Phys. Rev. Lett. 2017, 119, 056002 ]. In the present study, quantum mechanics?molecular mechanics simulations are employed to compute the dissociation free-energy profile of water in a (6,6) carbon nanotube. According to our results, the equilibrium constant Kw drops by 3 orders of magnitude with respect to the bulk phase value, at variance with the trend predicted for confinement in two dimensions. The higher barrier to dissociation can be ascribed to the undercoordination of the hydroxide and hydronium ions in the nanotube and underscores that chemical reactivity does not exhibit a monotonic behavior with respect to pore size but may vary substantially with the characteristic length scale and dimensionality of the confining media. © 2018 American Chemical Society. |l eng | |
| 593 | |a Departamento de Quimica Inorganica, Analitica y Quimica Fisica/INQUIMAE, Facultad de Ciencias Exactas y Naturales, Universidad de Buenos Aires, Ciudad Universitaria, Buenos Aires, C1428EHA, Argentina | ||
| 593 | |a Condensed Matter and Statistical Physics, International Centre for Theoretical Physics, Trieste, I-34151, Italy | ||
| 690 | 1 | 0 | |a CALCULATIONS |
| 690 | 1 | 0 | |a CARBON NANOTUBES |
| 690 | 1 | 0 | |a EQUILIBRIUM CONSTANTS |
| 690 | 1 | 0 | |a FREE ENERGY |
| 690 | 1 | 0 | |a MOLECULAR DYNAMICS |
| 690 | 1 | 0 | |a PORE SIZE |
| 690 | 1 | 0 | |a YARN |
| 690 | 1 | 0 | |a BIASED SAMPLING |
| 690 | 1 | 0 | |a CHARACTERISTIC LENGTH |
| 690 | 1 | 0 | |a DISSOCIATION CONSTANT |
| 690 | 1 | 0 | |a FIRST-PRINCIPLES CALCULATION |
| 690 | 1 | 0 | |a HYDRONIUM IONS |
| 690 | 1 | 0 | |a NANOCONFINEMENTS |
| 690 | 1 | 0 | |a ORDERS OF MAGNITUDE |
| 690 | 1 | 0 | |a WATER DISSOCIATION |
| 690 | 1 | 0 | |a DISSOCIATION |
| 700 | 1 | |a Hassanali, A. | |
| 700 | 1 | |a Scherlis, D.A. | |
| 773 | 0 | |d American Chemical Society, 2018 |g v. 9 |h pp. 5029-5033 |k n. 17 |p J. Phys. Chem. Lett. |x 19487185 |w (AR-BaUEN)CENRE-4167 |t Journal of Physical Chemistry Letters | |
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| 856 | 4 | 0 | |u https://doi.org/10.1021/acs.jpclett.8b02183 |y DOI |
| 856 | 4 | 0 | |u https://hdl.handle.net/20.500.12110/paper_19487185_v9_n17_p5029_Sirkin |y Handle |
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