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C: Surfaces, Interfaces, Porous Materials, and Catalysis

Surface-Catalyzed Oxygen Exchange during Mineral Carbonation in Nanoscale Water Films Quin R.S. Miller, David A Dixon, Sarah D. Burton, Eric D. Walter, David W. Hoyt, Ashley S. McNeill, Joshua D. Moon, Kanchana Sahan Thanthiriwatte, Eugene S. Ilton, Odeta Qafoku, Christopher J. Thompson, Herbert Todd Schaef, Kevin M. Rosso, and John S. Loring J. Phys. Chem. C, Just Accepted Manuscript • DOI: 10.1021/acs.jpcc.9b02215 • Publication Date (Web): 02 May 2019 Downloaded from http://pubs.acs.org on May 2, 2019

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The Journal of Physical Chemistry

Surface-Catalyzed Oxygen Exchange during Mineral Carbonation in Nanoscale Water Films

Quin R. S. Miller*1, David A. Dixon2, Sarah D. Burton3, Eric D. Walter3, David W. Hoyt3, Ashley S. McNeill2, Joshua D. Moon2, K. Sahan Thanthiriwatte2, Eugene S. Ilton1, Odeta Qafoku1, Christopher J. Thompson1, Herbert T. Schaef1, Kevin M. Rosso1, and John S. Loring*1

1Pacific

Northwest National Laboratory, Richland, Washington 99352, United States

2Department

of Chemistry and Biochemistry, The University of Alabama, Tuscaloosa, Alabama 35487, United States 3William R. Wiley Environmental and Molecular Sciences Laboratory, Pacific Northwest National

Laboratory, Richland, Washington 99352, United States

Corresponding Authors *Quin R. S. Miller; [email protected] *John S. Loring; [email protected]

1 ACS Paragon Plus Environment

The Journal of Physical Chemistry 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60

Abstract Properties of nanoconfined adsorbed H2O on mineral surfaces are distinct from those of bulk H2O, and this can lead to significant differences in reactivity. Here, we investigate how Oexchange between H2O and CO2 depends on the thickness of H2O films on the mineral forsterite (Mg2SiO4), which at sufficient adsorbed H2O is highly reactive towards carbonation. Rates of Oexchange measured using O-isotopic tracers and infrared spectroscopy increase with adsorbed H2O concentration and are two orders of magnitude faster than for inert substrates such as fumed silica (SiO2). Quantum chemical calculations demonstrate that O exchange can be catalyzed through interactions with active Mg2+ sites that lower the barrier for carbonic acid formation. These active metal centers exist as A '
0.9999

1715

1615

C

.25

.20

Component #1

Component #2

.002

.02

B Absorbance

A

Relative Concentration

Figure 8

Absorbance

1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47


1515

1415

1315 -1

Wavenumber (cm )

Component #2 Component #3 Component #4

.15 Estimated Uncertainty

.10

±0.006

.05

0.00 1715

1615

1515

1415

1315

-1

Wavenumber (cm )

0.0

.5

1.0

1.5

2.0

2.5

3.0

D2O Coverage (ML)

Figure 8. ATR-IR spectra (panel a) as a function of RH at an increment of ~5% from ~5% to ~85% RH from an IR titration of forsterite with D2O in scCO2 at 50 °C and 90 bar. Four-component MCR-ALS fits accounted for better than 99.99% of the variance, as demonstrated by the small residuals shown offset and below the measured spectra. The calculated spectral components are shown in panel b and are discussed in the main text. The relative concentrations of each of these components are shown in panel c as a function of ML coverage of D2O. We estimate an uncertainty in the predicted relative concentrations of ±0.006 units (see error bar).


The Journal of Physical Chemistry 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47

Table 1. Predicted reaction free energies at 298 K in kcal/mol in aqueous solution.a Reaction NGCOSMO NGPCM NGSMD Separated Ions X Solvent Separated Ion Pair [Mg(H2O)6]2+ + [CO3(H2O)9]2- X -10.1 -22.8 -5.3 Mg(H2O)6·CO3(H2O)9 [Mg(H2O)6]2+ + [HCO3(H2O)7]-X -1.7 -11.1 0.4 [Mg(H2O)6·HCO3(H2O)7]+ Separated Ions X Contact Ion Pair [Mg(H2O)6]2+ + [CO3(H2O)9]2- X -21.0 -34.5 -16.2 Mg(H2O)6·CO3(H2O)9 (A) [Mg(H2O)6]2+ + [CO3(H2O)9]2- X -25.6 -37.8 -22.7 Mg(H2O)6·CO3(H2O)9 (B) [Mg(H2O)6]2+ + [HCO3(H2O)7]-X -11.9 -22.7 -7.7 + [Mg(H2O)6·HCO3(H2O)7] Contact Ion Pair X Solvent Separated Ion Pair Mg(H2O)6·CO3(H2O)9 10.9 11.1 10.9 + [Mg(H2O)6·HCO3(H2O)7] 10.2 11.5 8.1 a MP2/aD single point electronic energies at the B3LYP/ad optimized geometries with B3LYP/aD corrections.


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Table 2. Relative Free Energies for Reactant and Product Complexes in kcal/mol at 298 K. Complex NMgas,B3LYP NMgas,MP2 NMaq,COSMOa NMaq,PCMa NMaq,SMDa

a

MgR3a

0.0

0.0

1.9

2.0

1.6

MgR3b

1.9

1.8

0.0

0.3

0.6

MgR3c

1.2

0.0

0.3

0.0

0.0

MgP3a

0.0

0.0

0.6

0.6

1.4

MgP3b

2.0

0.1

0.0

0.0

0.0

Aqueous free energies are calculated by combining solvation corrections calculated at the B3LYP/aD level with gas phase free

energy values calculated at the MP2/aD level.


The Journal of Physical Chemistry 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47

Table 3. Aqueous free energy surface for the formation of H2CO3 from CO2 with 2 explicit H2O molecules and Mg(H2O)62+ at 298 K in kcal/mol at the MP2/aD level with solvation calculated at the COSMO, PCM, and SMD levels. Species MP2aD/ MP2/aD/ MP2/aD/ COSMO

PCM

SMD

MgR3b

0.0

0.0

0.0

MgTS3

30.2

34.5

23.2

MgP3a

12.1

13.9

8.5

MgR4

0.0

0.0

0.0

MgTS4

25.2

28.1

20.0

MgP4

19.7

19.5

20.0

R2

0.0

0.0

0.0

TS2

32.2

33.5

30.1

P2

10.3

11.2

8.3

R3-3

0.0

0.0

0.0

TS3-3-1

25.6

27.8

22.5

P3-3

9.7

11.1

7.3


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