Atomistic catalyst polarization stemming hydrogen generation from CH4
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arXiv
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| Autori principali: | , , , , , |
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| Natura: | Preprint |
| Pubblicazione: |
2024
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| _version_ | 1866910747905228800 |
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| author | Wang, Sanmei Zhou, Yong Ne, Chunyang Fang, Hengxin Wang, Biao Sun, Chang Q |
| author_facet | Wang, Sanmei Zhou, Yong Ne, Chunyang Fang, Hengxin Wang, Biao Sun, Chang Q |
| contents | As the extremely-sized nanocrystals and nanopores, an adatom M and atomic vacancy V exhibit extraordinary capability of catalysis with however little knowledge about the catalyst-reactant interfacial bonding dynamics. With the aid of DFT calculations, we examined the dehydrogenization of a single CH4 molecule catalyzed using the Rh(111,100), W(110), Ru(0001) surfaces, and monolayer graphene, with and without M or V. It is uncovered in the following three components: (i) catalyst polarization due to atomic under- or hetero-coordination raises the valence band of the catalyst by bond contraction and atomistic dipolar MP and vacancy dipolar V formation; (ii) reactant bond elongation by the interplay of the MP-V = H attraction and MP-V = C repulsion with the = denoting the negative pole of the MP-V; and (iii) reactant conversion, i.e., the scale of H-C elongation, the catalyst valence-band shift, the adsorption energy, and the catalytic activity are proportional to the charge quantity of the MP-V whose local electric field matters. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2412_12138 |
| institution | arXiv |
| publishDate | 2024 |
| record_format | arxiv |
| spellingShingle | Atomistic catalyst polarization stemming hydrogen generation from CH4 Wang, Sanmei Zhou, Yong Ne, Chunyang Fang, Hengxin Wang, Biao Sun, Chang Q Materials Science Chemical Physics As the extremely-sized nanocrystals and nanopores, an adatom M and atomic vacancy V exhibit extraordinary capability of catalysis with however little knowledge about the catalyst-reactant interfacial bonding dynamics. With the aid of DFT calculations, we examined the dehydrogenization of a single CH4 molecule catalyzed using the Rh(111,100), W(110), Ru(0001) surfaces, and monolayer graphene, with and without M or V. It is uncovered in the following three components: (i) catalyst polarization due to atomic under- or hetero-coordination raises the valence band of the catalyst by bond contraction and atomistic dipolar MP and vacancy dipolar V formation; (ii) reactant bond elongation by the interplay of the MP-V = H attraction and MP-V = C repulsion with the = denoting the negative pole of the MP-V; and (iii) reactant conversion, i.e., the scale of H-C elongation, the catalyst valence-band shift, the adsorption energy, and the catalytic activity are proportional to the charge quantity of the MP-V whose local electric field matters. |
| title | Atomistic catalyst polarization stemming hydrogen generation from CH4 |
| topic | Materials Science Chemical Physics |
| url | https://arxiv.org/abs/2412.12138 |