Determination of ΔH for Reactions of the Born-Haber Cycle

Treptow, Richard S.

doi:10.1021/ed074p919

Cited by 10 publications

(19 citation statements)

References 12 publications

(13 reference statements)

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“… a Stability data here are from experiments: “Y” refers to materials that do not undergo spontaneous phase separation at the room temperature (excluding environmental factors, such as moisture, oxygen, UV light). b Experimental values for NaCl: Δ H mo = 2.37 eV, Δ H latt = −8.15 eV, Δ H ion = 1.52 eV, Δ H r = −4.26 eV. …”

Section: Results and Discussionmentioning

confidence: 99%

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Ionization Energy as a Stability Criterion for Halide Perovskites

Zheng

Rubel

2017

J. Phys. Chem. C

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Instability of hybrid organic-inorganic halide perovskites hinders their development for photovoltaic applications. First-principle calculations are used for evaluation of a decomposition reaction enthalpy of hybrid halide perovskites, which is linked to experimentally observed degradation of device characteristics. However, simple criteria for predicting stability of halide perovskites are lacking since Goldschmidt's tolerance and octahedral geometrical factors do not fully capture formability of those perovskites. In this paper, we extend the Born-Haber cycle to partition the reaction enthalpy of various perovskite structures into lattice, ionization, and molecularization energy components. The analysis of various contributions to the reaction enthalpy points to an ionization energy of a molecule and a cage as an additional criterion for predicting chemical trends in stability of hybrid halide perovskites. Prospects of finding new perovskite structures with improved chemical stability aimed for photovoltaic applications are discussed.

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Section: Results and Discussionmentioning

confidence: 99%

“…The Born-Haber cycle was originally proposed by Max Born and Fritz Haber as a way to measure formation energies of ionic structures 24 . The cycle also provides a method to determine the lattice energy of the structures, which otherwise cannot be directly measured experimentally.…”

Section: Basic Conceptsmentioning

confidence: 99%

Ionization Energy as a Stability Criterion for Halide Perovskites

Zheng

Rubel

2017

J. Phys. Chem. C

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“…In dissociation process of benzoic acid a Debye-Huckel limiting law can apply for improve to finding more accurate results, although, at higher temperature and pressure (in bar) the dissociation of acid or any solute with infinity dilution the thermodynamic parameters is retrieved [18,20,24] with conductances for Na + , Cl -, H + and OH - [25]. Although, NaCl dissociation is may verify by change of enthalpy (H˚) with Born-Haber based [26].…”

Section: [3] Results and Discussionmentioning

confidence: 99%

Temperature Behaviour on Solubility and Equilibrium Dissociation Constant of Benzoic Acid in NaCl Media against NaOH Solution : A Titrimetric Study

Mishra¹

2022

IJSRP

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Titrimetric based study of two salts such as benzoic acid in sodium chloride (NaCl) media against sodium hydroxide (NaOH) basic solution have been reported here. Where, the aqueous solubility and equilibrium dissociation constant (Kc) of benzoic acid salt is showing at 25˚C temperature in respect of thermodynamic dissociation constant (Ka). At this temperature the benzoic acid's solubility into water and its dissociation value in six range of 0.00, 0.05, 0.10, 0.30, 0.40 and 0.50 M as for each different ionic strength (concentration) of NaCl salt, which is analyzed by titrimetrically against to 0.05 M of NaOH solution. The pH of each solutions are measured well by using of pH-meter. Here, observation reveals that, the value of pH for benzoic acid into water at applying temperature is may inversely related with strength of NaCl. In graphically, the value of ionic strength (I) of that benzoic acid is plotted against with Kc (dissociation constant) of acid in water at specific 25˚C temperature. The value of Kc of benzoic acid for given each six concentration of NaCl is being -4.169, -4.045, -3.993, -3.885, -3.848 and -3.788, respectively.

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“…To determine the structural stability of the designed perovskites and MAPbI 3 , reaction enthalpy is calculated using the Born−Haber cycle. 41,42 The optimized tetragonal crystal structures of MAPbI 3 and CH 3 NH 2 FPbI 3 are shown in Figure 1. The effects of SOC and vdW interactions 33 are included during structural optimization.…”

Section: ■ Results and Discussionmentioning

confidence: 99%

Reshuffling of Electronic Environment by Introducing CH₃NH₂F⁺ as an Organic Cation for Enhanced Power Conversion Efficiency and Stability of the Designed Hybrid Organic–Inorganic Perovskite

2019

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A suitable substitution of the organic cation in hybrid organic–inorganic perovskite is an effective approach to tune carrier concentration, electronic structure, band gap, and optical absorption. Immense research efforts have been made to find perovskite with enhanced stability, red shift with high absorption yield, and better charge-transport properties. Presently, a new perovskite CH3NH2FPbI3 has shown relatively improved properties in terms of structural stability, band gap, red-shifted absorption with high yield, and optical properties compared to CH3NH3PbI3 (MAPbI3). It infers that the CH3NH2FPbI3 may be a better option for perovskite solor cell. The reaction enthalpy of CH3NH2FPbI3 turns out to be −1.6 eV. It indicates that the designed perovskite is more stable compared to MAPbI3. The calculated partial density of states and electron localization functions revealed electronic coupling between organic and inorganic networks of CH3NH2FPbI3. The enhanced hydrogen-bond interaction between the cation and inorganic network modifies the covalent/ionic character of Pb–I bonds. The increased octahedral tilting in CH3NH2FPbI3 compared to MAPbI3 improves its optical properties significantly. The calculated results demonstrate that the strength of the hydrogen bond can be used as an additional control parameter to optimize the photovoltaic properties and structural stability of perovskites.

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Determination of ΔH for Reactions of the Born-Haber Cycle

Cited by 10 publications

References 12 publications

Ionization Energy as a Stability Criterion for Halide Perovskites

Ionization Energy as a Stability Criterion for Halide Perovskites

Temperature Behaviour on Solubility and Equilibrium Dissociation Constant of Benzoic Acid in NaCl Media against NaOH Solution : A Titrimetric Study

Reshuffling of Electronic Environment by Introducing CH₃NH₂F⁺ as an Organic Cation for Enhanced Power Conversion Efficiency and Stability of the Designed Hybrid Organic–Inorganic Perovskite

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Determination of ΔH for Reactions of the Born-Haber Cycle

Cited by 10 publications

References 12 publications

Ionization Energy as a Stability Criterion for Halide Perovskites

Ionization Energy as a Stability Criterion for Halide Perovskites

Temperature Behaviour on Solubility and Equilibrium Dissociation Constant of Benzoic Acid in NaCl Media against NaOH Solution : A Titrimetric Study

Reshuffling of Electronic Environment by Introducing CH3NH2F+ as an Organic Cation for Enhanced Power Conversion Efficiency and Stability of the Designed Hybrid Organic–Inorganic Perovskite

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Reshuffling of Electronic Environment by Introducing CH₃NH₂F⁺ as an Organic Cation for Enhanced Power Conversion Efficiency and Stability of the Designed Hybrid Organic–Inorganic Perovskite