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Cover Feature: Comparing B3LYP and B97 Dispersion‐corrected Functionals for Studying Adsorption and Vibrational Spectra in Nitrogen Reduction (ChemistryOpen 3/2021)

机译：覆盖特征：比较B3LYP和B97色散校正的功能用于研究氮气减少中的吸附和振动光谱（Chemisty Open 3/2021）

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The Cover Feature shows the (111) surface of iridium. Density functional theory was used to calculate the electronic structure of iridium and adsorption of nitrogenous compounds using three methods: B3LYP, B3LYP‐D3, and B97‐D3. Among these methods, we found trends in surface bonding geometry and vibrational spectra. The semi‐empirical B97‐D3 provided results much closer to experimental benchmarks with greater computational efficiency, warranting its future use in low‐cost computations. Additionally, we explored the key differences between adsorption on platinum and iridium, illustrating why Pt‐Ir alloys show promise in electrochemical ammonia synthesis. More information can be found in the Full Paper Esther F. Grossman et al.

机译：封面特征显示了铱的（111）表面。使用三种方法来计算密度函数理论来计算铱的电子结构，并使用三种方法吸附含氮化合物：B3LYP，B3LYP-D3和B97-D3。在这些方法中，我们发现表面粘合几何形状和振动光谱的趋势。半经验B97-D3提供了更接近具有更高计算效率的实验基准的结果，要求其未来在低成本计算中使用。此外，我们探讨了铂和铱的吸附之间的关键差异，说明了PT-IR合金在电化学氨合成中的承诺。更多信息可以在全纸esther f. grossman等人找到。

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期刊名称 ChemistryOpen
作者
Esther F. Grossman; Dr. Damilola A. Daramola; Prof. Gerardine G. Botte;
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年(卷),期 2021(10),3
年度 2021
页码 306
总页数 1
原文格式 PDF
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关键词
ammonia adsorption; ammonia synthesis; density functional calculations; dispersion methods; iridium;

机译：氨吸附;氨合成;密度函数计算;分散方法;铱;

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3. The vibrational infrared spectra of 1-methyl-3-methylimidazolium dimethylphosphate.Is the dispersion-corrected functional important in intermolecular DFT calculation of ionic liquids? [J] . Palgunadi J., Sik K.H. Spectroscopy Letters . 2010,第5a8期

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4. Vibrational Spectra of Nitrogen-Oxygen Defects in Nitrogen Doped Silicon using Density Functional Theory [C] . F. Sahtout Karoui, A. Karoui, N. Inoue, Silicon Front-End Junction Formation-Physics and Technology . 2004

机译：密度泛函理论研究氮掺杂硅中氮氧缺陷的振动光谱
5. Surface Properties, Adsorption, and Phase Transitions with a Dispersion-Corrected Density Functional [D] . Patra, Abhirup 2018

机译：具有色散校正密度函数的表面性质，吸附和相变
6. Comparing B3LYP and B97 Dispersion‐corrected Functionals for Studying Adsorption and Vibrational Spectra in Nitrogen Reduction [O] . Esther F. Grossman, Dr. Damilola A. Daramola, Prof. Gerardine G. Botte 2021

机译：比较B3LYP和B97色散校正函数用于研究氮气中吸附和振动光谱
7. Comparing B3LYP and B97 dispersion-corrected functionals for studying adsorption and vibrational spectra in nitrogen reduction [O] . Esther Grossman, Damilola Daramola, Gerardine Botte 2020

机译：比较B3LYP和B97色散校正函数用于研究氮气中吸附和振动光谱

Cover Feature: Comparing B3LYP and B97 Dispersion‐corrected Functionals for Studying Adsorption and Vibrational Spectra in Nitrogen Reduction (ChemistryOpen 3/2021)

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