Reactions of Ti, Zr, and Hf Atoms with Hydrogen Sulfide: Argon Matrix Infrared Spectra and Theoretical Calculations

Wang Qiang; Zhao Jie; Wang Xuefeng

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Reactions of Ti, Zr, and Hf Atoms with Hydrogen Sulfide: Argon Matrix Infrared Spectra and Theoretical Calculations

机译：Ti，Zr和Hf原子与硫化氢的反应：氩矩阵红外光谱和理论计算

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Laser-ablated Ti, Zr, and Hf atoms have been codeposited at 4 K with hydrogen sulfide in excess argon. The metal atoms insert into the S-H bond of hydrogen sulfide to form the HMSH, H2MS, and H2M(SH)(2) molecules (M = Ti, Zr, Hf), which were identified on the basis of the D2S and (H2S)-S-34 isotopic substitutions. The observed vibrational frequencies of these species were reproduced by B3LYP functional calculations. The reaction mechanisms have been proposed on the potential energy surface of the studied system to account for the formation of these molecules. We have made a theoretical prediction about the H2MS complexes dehydrogenation, which can provide a novel proposal for generating hydrogen from H2S.

机译：激光烧蚀的Ti，Zr和Hf原子已在过量氩气中与硫化氢共沉积在4 K下。金属原子插入硫化氢的SH键中以形成HMSH，H2MS和H2M（SH）（2）分子（M = Ti，Zr，Hf），这些分子是根据D2S和（H2S）鉴定的-S-34同位素取代。这些物种的观察到的振动频率通过B3LYP函数计算得以再现。已经提出了在所研究系统的势能表面上的反应机理以解释这些分子的形成。我们已经对H2MS络合物的脱氢做出了理论预测，这可以为从H2S产生氢提供新的建议。

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《The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory》 |2015年第11期|共9页
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Wang Qiang; Zhao Jie; Wang Xuefeng;
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1. Reactions of Ti, Zr, and Hf Atoms with Hydrogen Sulfide: Argon Matrix Infrared Spectra and Theoretical Calculations [J] . Wang Qiang, Zhao Jie, Wang Xuefeng The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 2015,第11期

机译：Ti，Zr和Hf原子与硫化氢的反应：氩矩阵红外光谱和理论计算
2. Contrasting products in the reactions of Cr, Mo, and W atoms with H2O2: Argon matrix infrared spectra and theoretical calculations [J] . Wang XF, Andrews L The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 2006,第35期

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Reactions of Ti, Zr, and Hf Atoms with Hydrogen Sulfide: Argon Matrix Infrared Spectra and Theoretical Calculations

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