High pressure-induced distortion in face-centered cubic phase of thallium

Kotmool, Komsilp; Li, Bing; Chakraborty, Sudip; Bovornratanaraks, Thiti; Luo, Wei; Mao, Ho‐kwang; Ahuja, Rajeev

doi:10.1073/pnas.1612468113

Cited by 12 publications

(15 citation statements)

References 25 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…phase transition can be revealed. The result using FPLO with L(S)DA and FR shows reasonable agreement with the experimental outcomes 1 2 3 4 with a transition pressure of 3 GPa, whereas, the other methods yield the overestimating transition pressures. Interestingly, the transition pressure using GGA and FR within FPLO method is higher than that from the L(S)DA and the PAW-GGA reveals the transition pressure as three times higher than the experimental value.…”

Section: Resultssupporting

confidence: 73%

“…The subtle difference of two previous studies 3 4 needs to be clarified in order to have a complete picture of the high-pressure phase transition of the III-A group. As a known b.c.t.…”

mentioning

confidence: 94%

“…structure is stable with compressing up to 68 GPa 1 . In recent year, two independent high-pressure studies in Tl over 120 GPa have been reported 3 4 . Cazorla et al .…”

mentioning

confidence: 99%

“…phase has been predicted around 80 GPa, and their experimental results by using the ADXRD method have also insisted the existence of a small distortion of the f.c.c. phase with |( × a-c )/ c | < 1% up to 128 GPa 4 .…”

mentioning

confidence: 99%

See 3 more Smart Citations

Role of relativity in high-pressure phase transitions of thallium

Kotmool

Chakraborty

Bovornratanaraks

et al. 2017

Sci Rep

Self Cite

View full text Add to dashboard Cite

We demonstrate the relativistic effects in high-pressure phase transitions of heavy element thallium. The known first phase transition from h.c.p. to f.c.c. is initially investigated by various relativistic levels and exchange-correlation functionals as implemented in FPLO method, as well as scalar relativistic scheme within PAW formalism. The electronic structure calculations are interpreted from the perspective of energetic stability and electronic density of states. The full relativistic scheme (FR) within L(S)DA performs to be the scheme that resembles mostly with experimental results with a transition pressure of 3 GPa. The s-p hybridization and the valence-core overlapping of 6s and 5d states are the primary reasons behind the f.c.c. phase occurrence. A recent proposed phase, i.e., a body-centered tetragonal (b.c.t.) phase, is confirmed with a small distortion from the f.c.c. phase. We have also predicted a reversible b.c.t. → f.c.c. phase transition at 800 GPa. This finding has been suggested that almost all the III-A elements (Ga, In and Tl) exhibit the b.c.t. → f.c.c. phase transition at extremely high pressure.

show abstract

Section: Resultssupporting

confidence: 73%

“…The subtle difference of two previous studies 3 4 needs to be clarified in order to have a complete picture of the high-pressure phase transition of the III-A group. As a known b.c.t.…”

mentioning

confidence: 94%

“…structure is stable with compressing up to 68 GPa 1 . In recent year, two independent high-pressure studies in Tl over 120 GPa have been reported 3 4 . Cazorla et al .…”

mentioning

confidence: 99%

mentioning

confidence: 99%

See 2 more Smart Citations

Role of relativity in high-pressure phase transitions of thallium

Kotmool

Chakraborty

Bovornratanaraks

et al. 2017

Sci Rep

Self Cite

View full text Add to dashboard Cite

show abstract

“…According to the fundamental reasons for the formation and stabilization of noble metal NCs, we categorize the physicochemical parameters involved in these chemical synthetic methods as follows: (1) d-occupation modulation: doping, alloying, and pressure-induced crystal phase engineering methods (usually associated with the d electrons) [72]; (2) dynamical stability enhancement: temperature-induced crystal phase engineering method (usually associated with the (anharmonic) phonons) [58,59]; (3) spin modulation: temperature, pressure, and external field-induced crystal phase engineering method (usually associated with magnetism) [58,60]; (4) strain modulation: pressure and epitaxial growth-induced crystal phase engineering method (usually associated with the geometric effects) [40,61]; and (5) surface modulation: organic ligand adsorption-induced crystal phase engineering method (usually associated with the inherent descriptors attributing to the surface energy) [65].…”

Section: General Strategies For Crystal Phase Engineeringmentioning

confidence: 99%

Crystal phase regulation in noble metal nanocrystals

Chen

Cheng

et al. 2019

Chinese Journal of Catalysis

View full text Add to dashboard Cite

Noble metal nanocrystals (NCs) are often densely packed in their most stable forms that are determined by a combination of effects arising from the electronic, magnetic, geometric, and phononic properties of the NCs. These packing modes usually include the densest packed polytypes of Barlow packings and more open or distorted packings with slightly lower atomic packing factors. The structural modulation strategies of NCs towards the better performances for diverse applications are usually limited to the crystal size, shape, and surface control, which have been robustly studied and documented. An exciting emerging field related to structural engineering of noble metal NCs turns out to be the crystal phase control, which allows the chemical synthesis of energetically high-lying phases of NCs and leads to intriguing performances in catalysis and energy conversion. This article provides a comprehensive review of crystal phase regulation that endows both noble metal and noble-metal-based alloy NCs with unique electronic structures and enhanced performances. The basic principles, general design rationale, synthetic approaches, and structural characterizations for a variety of successful case studies related to crystal phase engineering are reviewed and discussed. In the end, the perspectives and challenges associated with the development of a more controllable chemical synthetic strategy towards the high-energy phases of noble metal NCs are put forward.

show abstract

Morphology‐Tuned Pt₃Ge Accelerates Water Dissociation to Industrial‐Standard Hydrogen Production over a wide pH Range

et al. 2022

Self Cite

View full text Add to dashboard Cite

compounds. To date, the utilization of nonrenewable energy resources (like coal, petroleum, and natural gas) is exceeding the use of renewable ones like wind, water, biopower, and solar. The enormous growth of population has led to extensive consumption of these fossil fuels [1] and release of noxious CO 2 gas that has caused global warming, hiking the temperature at an alarming rate. Hydrogen (H 2 ) gas, in its molecular form, is the cleanest fuel known to date because its only combusted product is benevolent water. [2] Hydrogen can be used as a fuel in proton exchange membrane fuel cells (PEMFCs) for various routine applications, [3] as a reductant in the utilization of greenhouse gas CO 2 , [4] as a raw material in the production of several chemicals using hydrogenation processes (e.g., ammonia synthesis, [5] methanol production [6] ), as a direct fuel (e.g., in rocket [7] ), in metallurgical industries, [8] semiconductor manufacturing, [9] pharmaceuticals, [8] and any other sectors having concerns related to energy and environment. However, large-scale H 2 production is majorly dependent on steam reforming of fossil fuels (about 96%), [10] and the rest 4% by water electrolysis. [11][12][13][14][15][16][17] Environmentally benign process, water electrolysis needs an exponential growth for the development of a powerful H 2 generator. Noble metals (platinum, palladium, and ruthenium [18] ), especially platinum, are highly The discovery of novel materials for industrial-standard hydrogen production is the present need considering the global energy infrastructure. A novel electrocatalyst, Pt 3 Ge, which is engineered with a desired crystallographic facet (202), accelerates hydrogen production by water electrolysis, and records industrially desired operational stability compared to the commercial catalyst platinum is introduced. Pt 3 Ge-(202) exhibits low overpotential of 21.7 mV (24.6 mV for Pt/C) and 92 mV for 10 and 200 mA cm −2 current density, respectively in 0.5 m H 2 SO 4 . It also exhibits remarkable stability of 15 000 accelerated degradation tests cycles (5000 for Pt/C) and exceptional durability of 500 h (@10 mA cm −2 ) in acidic media. Pt 3 Ge-(202) also displays low overpotential of 96 mV for 10 mA cm −2 current density in the alkaline medium, rationalizing its hydrogen production ability over a wide pH range required commercial operations. Long-term durability (>75 h in alkaline media) with the industrial level current density (>500 mA cm −2 ) has been demonstrated by utilizing the electrochemical flow reactor. The driving force behind this stupendous performance of Pt 3 Ge-(202) has been envisaged by mapping the reaction mechanism, active sites, and charge-transfer kinetics via controlled electrochemical experiments, ex situ X-ray photoelectron spectroscopy, in situ infrared spectroscopy, and in situ X-ray absorption spectroscopy further corroborated by first principles calculations.

show abstract

High pressure-induced distortion in face-centered cubic phase of thallium

Cited by 12 publications

References 25 publications

Role of relativity in high-pressure phase transitions of thallium

Role of relativity in high-pressure phase transitions of thallium

Crystal phase regulation in noble metal nanocrystals

Morphology‐Tuned Pt₃Ge Accelerates Water Dissociation to Industrial‐Standard Hydrogen Production over a wide pH Range

Contact Info

Product

Resources

About

High pressure-induced distortion in face-centered cubic phase of thallium

Cited by 12 publications

References 25 publications

Role of relativity in high-pressure phase transitions of thallium

Role of relativity in high-pressure phase transitions of thallium

Crystal phase regulation in noble metal nanocrystals

Morphology‐Tuned Pt3Ge Accelerates Water Dissociation to Industrial‐Standard Hydrogen Production over a wide pH Range

Contact Info

Product

Resources

About

Morphology‐Tuned Pt₃Ge Accelerates Water Dissociation to Industrial‐Standard Hydrogen Production over a wide pH Range