Stability of Sulfur Nitrides: A First-Principles Study

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• 作者：Da Li ; Fubo Tian ; YunZhou Lv ; Shuli Wei ; Defang Duan ; Bingbing Liu ; Tian Cui
• 刊名：Journal of Physical Chemistry C
• 出版年：2017
• 出版时间：January 26, 2017
• 年：2017
• 卷：121
• 期：3
• 页码：1515-1520
• 全文大小：500K
• ISSN：1932-7455

文摘

A systematic computational study on the structural, electronic, and bonding properties of binary sulfur nitrides has been performed using the projector augmented wave method based on density functional theory. The pressure–composition phase diagram of the S–N system has been established. The simulated pressure–temperature phase diagram and X-ray diffraction pattern of (SN)_x explain the experimentally observed two-phase coexistence. The crystal structure of experimentally observed orthorhombic (SN)_x is predicted. The high-pressure phase transition of (SN)_x has been studied. Sulfur–sulfur interactions induced by localized sulfur 3p_z electrons are found in the high-pressure phase of (SN)_x. With increasing nitrogen composition, the coordination number of sulfur atoms increases from two to six in the S–N system. Furthermore, two nitrogen-rich sulfur nitrides SN₂ and SN₄ have been found at high pressure. SN₄ exhibits a high energy density (2.66 kJ·g^–1), which makes it potentially interesting for industrial applications as a high energy density material.