Solid-oxide fuel cells and CHP - an environmental solution in the making

Drenckhahn, W.

doi:10.1049/pe:19960205

Cited by 3 publications

(3 citation statements)

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“…The lack of information is a problem when modeling high-temperature processes, such as hot corrosion of materials. One potential area of application is the construction of solid oxide fuel cells, a development that is severely hampered by obstacles within material design . A particular problem relates to the stability of the material used to couple single fuel cells to stacks…”

Section: Introductionmentioning

confidence: 99%

“…One potential area of application is the construction of solid oxide fuel cells, 1 a development that is severely hampered by obstacles within material design. 2 A particular problem relates to the stability of the material used to couple single fuel cells to stacks. 3 Both alloys and ceramic materials based on chromium are used as interconnector material, and loss of Cr is attributed to chromium oxides and oxohydroxides.…”

Section: Introductionmentioning

confidence: 99%

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Structure and Thermodynamics of Gaseous Oxides, Hydroxides, and Mixed Oxohydroxides of Chromium: CrO_m(OH)_n(m,n= 0−2) and CrO₃. A Computational Study

1998

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The geometric structure of nine gaseous molecules obeying the generic formula CrO m (OH) n has been determined by gradient-corrected density functional theory, with good agreement with experimental values where available. Cr−ligand bond energies have been determined for all of the molecules by use of the high-level ab initio method CCSD(T) in conjunction with PCI-X and G2(MP2/CC) extrapolation schemes. In combination with computed harmonic vibrational frequencies, the bond dissociation energies are used to form enthalpies of formation. The resulting set represents the best set of consistent values available for the title molecules.

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Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Structure and Thermodynamics of Gaseous Oxides, Hydroxides, and Mixed Oxohydroxides of Chromium: CrO_m(OH)_n(m,n= 0−2) and CrO₃. A Computational Study

1998

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“…2 Interest in gaseous molecules containing chromium also arises in connection with solid oxide fuel cells (SOFCs). This concept holds great promise of efficient conversion of chemical energy into electricity, 3 but major obstacles remain within material design. 4 One particular problem relates to the stability of the material used to couple single fuel cells into stacks.…”

Section: Introductionmentioning

confidence: 99%

Accurate Enthalpies of Formation for CrX(g), X = O, OH, and F. A Computational Study

Espelid¹,

Børve²

1997

J. Phys. Chem. A

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CrOH(g) is studied for the first time by theory, using accurate configuration interaction (CI) methods in conjunction with large basis sets. The ground and lowest excited state are established for the neutral and singly ionized molecule. The ionization potential is computed to 7.54 ± 0.05 eV, which, when applied to experimental results for CrOH+ [Magnera, T. F.; David, D. E.; Michl, J. J. Am. Chem. Soc. 1989, 111, 4100. Kang, H.; Beauchamp, J. L. J. Am. Chem. Soc. 1986, 108, 7502] opens access to experimental data on the bond dissociation energy in Cr−OH. Accurate quantum chemical methods have been applied to the calculation of bond dissociation energies of gaseous CrOH, CrF, and CrO. For the singly bound molecules the values obtained, D 0(Cr−OH) = 3.74 ± 0.10 eV and D 0(CrF) = 5.04 ± 0.10 eV, constitute the most accurate thermodynamical data available for these compounds. The high accuracy has been realized through the use of a dissociation process which is analogous to electron-attachment induced dissociation, leading to a high degree of cancelation of errors in the calculation of bond strengths in polar systems. In chromium monoxide, higher-than-triply excited configurations are important in the CI expansion, and an extrapolation procedure is applied to take these effects into account. The resulting estimate, D 0(CrO) = 4.69 ± 0.10 eV, confirms the experimental finding of Kang and Beauchamp [Kang, H.; Beauchamp, J. L. J. Am. Chem. Soc. 1986, 108, 5663]. Enthalpies of formation are calculated for the title molecules based on the computed bond dissociation energies.

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Extended D.C. Electrical Transport Measurements on the Mixed Conductor Cu₃Cs₂

LeMaire

Benoît

Speel³

1997

MRS Proc.

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D.C. electrical transport measurements have been done over the temperature range 200 K. to 450 K on the mixed conductor Cu3.0CS2 This work extends the original work done on CuxCS2 over the temperature range 260 K to 350 K. Above 220 K, the voltage versus time curves follow the Yokota model for mixed conductors. Below 220K, the voltage versus time curves were practically constant, suggesting very little ionic transport below this temperature, and an electronic conductivity of the order of 10−5 (Ω cm)−1 at 200 K. At ambient temperatures, the ionic conductivity and electronic conductivity were both of the order of 10−3 (Ω cm)−1, and the chemical diffusion coefficient found to be of the order of 10−6 cm2s−1, in agreement with earlier work on Cu3CS2. Above 220 K, the ionic conductivity versus temperature plots were of the Arrhenius form with an activation energy of about 0.36 eV. The jump time and residence time were estimated to be of the order of 10−12s and 10−6s respectively, confirming hopping as the mode of ionic transport. The electronic conductivity versus temperature plot confirmed thermal activation as the mode of electronic transport. The results suggest CuxCS2 to be very stable and the Yokota model, with very little modification, to be very reliable for the analysis of these mixed conductors.

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Solid-oxide fuel cells and CHP - an environmental solution in the making

Cited by 3 publications

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Structure and Thermodynamics of Gaseous Oxides, Hydroxides, and Mixed Oxohydroxides of Chromium: CrO_m(OH)_n(m,n= 0−2) and CrO₃. A Computational Study

Structure and Thermodynamics of Gaseous Oxides, Hydroxides, and Mixed Oxohydroxides of Chromium: CrO_m(OH)_n(m,n= 0−2) and CrO₃. A Computational Study

Accurate Enthalpies of Formation for CrX(g), X = O, OH, and F. A Computational Study

Extended D.C. Electrical Transport Measurements on the Mixed Conductor Cu₃Cs₂

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Solid-oxide fuel cells and CHP - an environmental solution in the making

Cited by 3 publications

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Structure and Thermodynamics of Gaseous Oxides, Hydroxides, and Mixed Oxohydroxides of Chromium: CrOm(OH)n(m,n= 0−2) and CrO3. A Computational Study

Structure and Thermodynamics of Gaseous Oxides, Hydroxides, and Mixed Oxohydroxides of Chromium: CrOm(OH)n(m,n= 0−2) and CrO3. A Computational Study

Accurate Enthalpies of Formation for CrX(g), X = O, OH, and F. A Computational Study

Extended D.C. Electrical Transport Measurements on the Mixed Conductor Cu3Cs2

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Structure and Thermodynamics of Gaseous Oxides, Hydroxides, and Mixed Oxohydroxides of Chromium: CrO_m(OH)_n(m,n= 0−2) and CrO₃. A Computational Study

Structure and Thermodynamics of Gaseous Oxides, Hydroxides, and Mixed Oxohydroxides of Chromium: CrO_m(OH)_n(m,n= 0−2) and CrO₃. A Computational Study

Extended D.C. Electrical Transport Measurements on the Mixed Conductor Cu₃Cs₂