HIGHLIGHTS
- who: DFT density functional theory and colleagues from the University of Bath, United Kingdom have published the article: conversion by excess electrons trapped in point vacancies on 5 -element dioxide surfaces, in the Journal: (JOURNAL)
- what: The authors demonstrate, using first-principle calculations, that the atomic oxygen vacancy can serve as the active_site for NH3 synthesis from N2 and H2 gases. The authors show that N2 can be chemically adsorbed at the vacancy site. The work demonstrates that early 5f-element materials are promising candidates as highefficiency single-component catalysts for N2-to-NH3 conversion . . .
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