Electronic Structure of Cobalt Phosphates Co1 – xMxPO4 Doped with Iron and Nickel Atoms

IF 1.8 3区化学 Q3 CHEMISTRY, INORGANIC & NUCLEAR Russian Journal of Inorganic Chemistry Pub Date : 2024-07-31 DOI:10.1134/s0036023624600540

M. D. Pecherskaya, O. A. Galkina, O. N. Ruzimuradov, Sh. I. Mamatkulov

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Abstract

In this research, the electronic states, band structures, and bond properties of the framework compounds of CoPO₄, Co_{1 –} _xFe_xPO₄, and Co_{1 –} _xNi_xPO₄ were investigated by the density functional theory calculations. The potential capabilities of these systems in the photocatalytic water splitting to produce hydrogen were analyzed. The spin-up electron densities of states for the CoPO₄, Co_{1 –} _xFe_xPO₄, and Co_{1 –} _xNi_xPO₄ systems have band gaps of 2.7, 3.4, and 3.45 eV, respectively. The band of spin-down electron states has several energy gaps above the Fermi level. The density of states of electron with spin up near the Fermi level is obviously greater than that of electrons with spin down. In this case, localized states of electrons appear in the band gap of doped semiconductors due to impurity atoms. The calculated value of the energy at the lower edge of the conduction band for CoPO₄ was –0.7 eV, which is more negative than the energy required for water splitting. Meanwhile, the calculated value of the energy at the upper edge of the valence band was 2.01 eV, which is more positive than the oxygen evolution energy of 1.23 eV.

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掺杂铁原子和镍原子的钴磷酸盐 Co1 - xMxPO4 的电子结构

摘要本研究通过密度泛函理论计算，研究了 CoPO4、Co1 - xFexPO4 和 Co1 - xNixPO4 框架化合物的电子态、能带结构和键特性。分析了这些体系在光催化水分离制氢方面的潜在能力。CoPO4、Co1 - xFexPO4 和 Co1 - xNixPO4 系统的自旋上升电子态密度带隙分别为 2.7、3.4 和 3.45 eV。自旋下降电子态带在费米级之上有几个能隙。自旋向上的电子在费米级附近的态密度明显大于自旋向下的电子。在这种情况下，由于杂质原子的存在，电子的局部态出现在掺杂半导体的带隙中。CoPO4 的导带下缘能量计算值为-0.7 eV，比水分裂所需的能量更负。同时，价带上缘能量的计算值为 2.01 eV，比氧演化能量 1.23 eV 更为正值。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Russian Journal of Inorganic Chemistry 化学-无机化学与核化学

CiteScore

3.10

自引率

38.10%

发文量

237

审稿时长

3 months

期刊介绍： Russian Journal of Inorganic Chemistry is a monthly periodical that covers the following topics of research: the synthesis and properties of inorganic compounds, coordination compounds, physicochemical analysis of inorganic systems, theoretical inorganic chemistry, physical methods of investigation, chemistry of solutions, inorganic materials, and nanomaterials.