正交晶系
结晶学
塞贝克系数
材料科学
离子键合
硫系化合物
相(物质)
三角双锥分子几何
热电效应
晶体结构
化学
离子
物理
热导率
有机化学
冶金
复合材料
热力学
作者
Vidyanshu Mishra,Ibrahim Munkaila Abdullahi,Dundappa Mumbaraddi,Mohammed Jomaa,Laurent Guérin,Manashi Nath,Arthur Mar
标识
DOI:10.1021/acs.chemmater.3c02842
摘要
Phase-pure samples and single crystals of the rare-earth oxyselenides RE4Ga2Se7O2 (RE = Pr, Nd) were prepared by reactions at 950 °C. They adopt a new structure type (orthorhombic, space group Pnma, a = 11.721(2)–11.683(2) Å, b = 3.9882(7)–3.9667(7) Å, c = 29.644(5)–29.581(5) Å, Z = 4) consisting of RESe6 trigonal prisms, GaSe4 tetrahedra, and GaSe5 trigonal bipyramids linked to form corrugated layers between which strips of edge-sharing RE4O tetrahedra are inserted. The bonding character is mostly ionic within RE–O and RE–Se blocks but mostly covalent with Ga–Se blocks, as supported by electronic structure calculations. Both compounds show a nearly direct optical band gap of 1.7 eV. Their Seebeck coefficients and electrical conductivities are predicted to be similar to other oxychalcogenides, with the thermoelectric power factors being improved by n-doping. They exhibit high electrocatalytic performance for the oxygen evolution reaction, with the Pr member demonstrating superior activity, as characterized by a low overpotential of 257 mV (at a current density of 10 mA cm–2), a high mass activity of 70.1 A g–1, and a turnover frequency of 0.0234 s–1 in 1 M KOH electrolyte.
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