Supplementary Information (part D) contains our collected Δ f G data of mTM compounds and their aqueous ions from various databases. Although the experimental Δ f G (or chemical potentials) for the most common aqueous ions (e.g., X 2+ and X 3+, X = Cr, Mn, Fe, Co, and Ni) usually have a relatively small uncertainty (~0.02 eV/ion), those for many solid compounds may have large uncertainties (e.g., δ ~ 1.6 eV per formula unit (f.u.) for Co 3O 4) or are not available (e.g., Δ f G of Cr 3O 4 is undetermined).
#TITANIUM POURBAIX DIAGRAM FREE#
Simulating a Pourbaix diagram requires the free energies of formation (Δ f G) of all the involved species (the metal, its compounds, and the associated aqueous ions). The electrochemical stabilities of materials can be effectively understood and predicted from a Pourbaix diagram 30-thermodynamic phase maps indicating the equilibrium phases of a material system spanning a space defined by electrode potential and solution pH. On the other hand, the synthesis and optimization of many functional materials (e.g., metal–organic frameworks, 27 TiO 2, 28, 29 and TM (hydr)oxides 18) in aqueous solutions require accurate knowledge about the electrochemical behaviors of related compounds. The stabilities of mTM metals and their compounds against continuous corrosion and oxidation are one of the prerequisites for systems-level integration of new materials in aqueous and humid environments. 25, 26Įlectrochemical stability is among the most critical factors determining the applications of materials in biological, marine, and civilian fields. 22, 23, 24 Last, mTM oxides find promising application in nonvolatile resistive random access memory. 15, 16, 17, 18 In addition, electrode materials based on mTM (hydr)oxides are utilized in electrochemical capacitors 19, 20, 21 and rechargable lithium/sodium-ion batteries. 13, 14 A variety of mTM metals, oxides, and (oxy)hydroxides are superior materials for photonic and electrochemical catalyses (e.g., water splitting and pollutant decomposition). Superior mechanical properties are also present in mTM-based high-entropy alloys, 10, 11, 12 and their corrosion resistance is under intensive investigation due to its importance. Various conventional mTM-based structural alloys (e.g., Fe and Ni alloys) are widely used in many low- and high-temperature fields, including civilian tools, construction frameworks, biocompatible alloys, 1, 2, 3 gas turbines, 4, 5, 6 and nuclear-power equipment, 7, 8, 9 owing to their excellent mechanical properties, environmental benignity, and oxidation and corrosion resistances. Numerous mTM alloys and compounds have been applied broadly and frequently throughout history. Magnetic transition metals (mTM = Cr, Mn, Fe, Co, and Ni) are among the most important elements for human civilization. Last, we provide probability profiles at variable electrode potential and solution pH to show quantitatively the likely coexistence of multiple-phase areas and diffuse phase boundaries.
![titanium pourbaix diagram titanium pourbaix diagram](https://ars.els-cdn.com/content/image/1-s2.0-S0010938X12000819-gr10c.jpg)
![titanium pourbaix diagram titanium pourbaix diagram](https://schematron.org/image/aluminum-pourbaix-diagram-3.png)
We also analyze the microscopic mechanisms governing the chemical trends among the Δ f G values and Pourbaix diagrams to further understand the electrochemical behaviors of mTM-based materials. Here, we develop a high-throughput simulation approach based on density-functional theory (DFT), which quickly screens structures and compounds using efficient DFT methods and calculates accurate Δ f G values, using high-level exchange-correlation functions to obtain ab initio Pourbaix diagrams in comprehensive and close agreement with various important electrochemical, geological, and biomagnetic observations reported over the last few decades. Many previous decades-old mTM–Pourbaix diagrams are inconsistent with various direct electrochemical observations, because experimental complexities associated with extracting reliable free energies of formation (Δ f G) lead to inaccuracies in the data used for modeling. Magnetic transition metals (mTM = Cr, Mn, Fe, Co, and Ni) and their complex compounds (oxides, hydroxides, and oxyhydroxides) are highly important material platforms for diverse technologies, where electrochemical phase diagrams with respect to electrode potential and solution pH can be used to effectively understand their corrosion and oxidation behaviors in relevant aqueous environments. Flowsheet of metallurgy of chromium - įlowsheet diagram of metallurgy of chromium metallurgy flow sheet symbols how coal is crushed into powder flowsheet diagram of metallurgy of chromium GOLD PLANT.