Journal
JOURNAL OF CHEMICAL PHYSICS
Volume 155, Issue 4, Pages -Publisher
AMER INST PHYSICS
DOI: 10.1063/5.0048894
Keywords
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Funding
- U.S. Department of Energy (DOE), Office of Science, Basic Energy Sciences, Chemical Sciences, Geosciences, and Biosciences Division, U.S. Department of Energy [47319]
- DOE [DE-AC05-76RL01830]
- Office of Science of the U.S. Department of Energy [DE-AC02-05CH11231]
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The presence of bulk hydrogen significantly alters the electronic structure of the Ni(110) surface, leading to enhanced CO2 adsorption and reduction. This sheds light on a previously underappreciated mechanistic pathway for CO2 reduction on metal surfaces.
The catalytic reduction in carbon dioxide is a crucial step in many chemical industrial reactions, such as methanol synthesis, the reverse water-gas shift reaction, and formic acid synthesis. Here, we investigate the role of bulk hydrogen, where hydrogen atoms are found deep inside a metal surface as opposed to subsurface ones, upon CO2 reduction over a Ni(110) surface using density functional theory and ab initio molecular dynamics simulations. While it has previously been shown that subsurface hydrogen stabilizes CO2 and can aid in overcoming reaction barriers, the role of bulk hydrogen is less studied and thus unknown with regard to CO2 reduction. We find that the presence of bulk hydrogen can significantly alter the electronic structure of the Ni(110) surface, particularly the work function and d-band center, such that CO2 adsorbs more strongly to the surface and is more easily reduced. Our results show an enhanced CO2 dissociation in the presence of bulk hydrogen, shedding light on a hitherto underappreciated mechanistic pathway for CO2 reduction on metal surfaces.
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