A Comparison of the Reactivity of the Lattice Nitrogen in Tungsten Substituted Co3 Mo3 N and Ni2 Mo3 N.
A Comparison of the Reactivity of the Lattice Nitrogen in Tungsten Substituted Co3 Mo3 N and Ni2 Mo3 N.
复制标题
钨取代的 Co3 Mo3 N 和 Ni2 Mo3 N 中晶格氮的反应性比较。
DOI：
10.1002/cssc.202300945
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发表时间：
2023
期刊：
影响因子：
8.4
通讯作者：
Al Sobhi S
中科院分区：
文献类型：
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作者：
Al Sobhi S
研究了W部分取代Mo对Co_3Mo_3N和Ni_2Mo_3N的氨合成活性和晶格氮反应活性的影响。这是感兴趣的，因为晶格N的配位环境被该过程改变。当钨通过取代Mo原子引入到金属氮化物中时，观察到催化性能有所下降。如所预期的，在3：1的H2/Ar比率下，Co 3 Mo 3 N被还原为Co 6 Mo 6 N。Co3Mo2.6W0.4N也显示在这些条件下损失大百分比的晶格氮。Ni 2 Mo 3 N和Ni2Mo2.8W0.2N中的体晶格氮是不反应的，表明用钨取代对晶格氮反应性没有显著影响。计算结果表明，Ni_2Mo_3N的空位形成能比Co_3Mo_3N的空位形成能更吸热.此外，计算表明，包括W没有实质性的影响，表面N空位的形成能或N2的吸附和激活的空位位。
The effect of the partial substitution of Mo with W in Co3Mo3N and Ni2Mo3N on ammonia synthesis activity and lattice nitrogen reactivity has been investigated. This is of interest as the coordination environment of lattice N is changed by this process. When tungsten was introduced into the metal nitrides by substitution of Mo atoms, the catalytic performance was observed to have decreased. As expected, Co3Mo3N was reduced to Co6Mo6N under a 3 : 1 ratio of H2/Ar. Co3Mo2.6W0.4N was also shown to lose a large percentage of lattice nitrogen under these conditions. The bulk lattice nitrogen in Ni2Mo3N and Ni2Mo2.8W0.2N was unreactive, demonstrating that substitution with tungsten does not have a significant effect on lattice N reactivity. Computational calculations reveal that the vacancy formation energy for Ni2Mo3N is more endothermic than Co3Mo3N. Furthermore, calculations suggest that the inclusion of W does not have a substantial impact on the surface N vacancy formation energy or the N2adsorption and activation at the vacancy site.