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   https://doi.org/10.1116/1.4941424  

   Maros, Aymeric ; Faleev, Nikolai ; King, Richard R. ; Honsberg, Christiana B. ( March 2016 , Journal of Vacuum Science & Technology B, Nanotechnology and Microelectronics: Materials, Processing, Measurement, and Phenomena)
2. First-principles predictions of electronic properties of GaAs 1- x - y P y Bi x and GaAs 1- x - y P y Bi x -based heterojunctions

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3. Global Minimum Search and Bonding Analysis of Tl 2 H x and Tl 3 H y (x=0–6; y=0–5) Series

   https://doi.org/10.1002/cphc.202300332  

   Pozdeev, Anton S. ; Rublev, Pavel ; Boldyrev, Alexander I. ; Rao, Yi ( July 2023 , ChemPhysChem)

   A remarkable distinction between boron and carbon hydrides lies in their extremely different bonding patterns and chemical reactivity, resulting in diverse areas of application. Particularly, carbon, characterized by classical two‐center – two‐electron bonds, gives rise to organic chemistry. In contrast, boron forms numerous exotic and non‐intuitive compounds collectively called non‐classical structures. It is reasonable to anticipate that other elements of Group 13 exhibit their own unusual bonding patterns; however, our knowledge of the hydride chemistry for other elements in Group 13 is much more limited, especially for the heaviest stable element, thallium. In this work, we performed a conformational analysis of Tl₂H_xand Tl₃H_y(x=0–6, y=0–5) series via Coalescence Kick global minimum search algorithm, DFT, andab initioquantum chemistry methods; we investigated the bonding pattern using the AdNDP algorithm, thermodynamic stability, and stability toward electron detachment. All found global minimum structures are classified as non‐classical structures featuring at least one multi‐center bond.

    

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4. Sr 1-x Ca x Fe 1-y Co y O 3-δ as facile and tunable oxygen sorbents for chemical looping air separation

   https://doi.org/10.1088/2515-7655/ab7cb0  

   Dou, Jian ; Krzystowczyk, Emily ; Wang, Xijun ; Richard, Anthony R. ; Robbins, Thomas ; Li, Fanxing ( April 2020 , Journal of Physics: Energy)

   Chemical looping air separation (CLAS) is a promising technology for oxygen generation with high efficiency. The key challenge for CLAS is to design robust oxygen sorbents with suitable redox properties and fast redox kinetics. In this work, perovskite-structured Sr_1-xCa_xFe_1-yCo_yO₃oxygen sorbents were investigated and demonstrated for oxygen production with tunable redox properties, high redox rate, and excellent thermal/steam stability. Cobalt doping at B site was found to be highly effective, 33% improvement in oxygen productivity was observed at 500 °C. Moreover, it stabilizes the perovskite structure and prevents phase segregation under pressure swing conditions in the presence of steam. Scalable synthesis of Sr_0.8Ca_0.2Fe_0.4Co_0.6O₃oxygen sorbents was carried out through solid state reaction, co-precipitation, and sol-gel methods. Both co-precipitation and sol-gel methods are capable of producing Sr_0.8Ca_0.2Fe_0.4Co_0.6O₃sorbents with satisfactory phase purity, high oxygen capacity, and fast redox kinetics. Large scale evaluation of Sr_0.8Ca_0.2Fe_0.4Co_0.6O₃, using an automated CLAS testbed with over 300 g sorbent loading, further demonstrated the effectiveness of the oxygen sorbent to produce 95% pure O₂with a satisfactory productivity of 0.04 g_O2g_sorbent⁻¹h⁻¹at 600 °C.

    

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