Atomistic Origins of Reversible Noncatalytic Gas–Solid Interfacial Reactions

Chen, Xiaobo; Wang, Jianyu; Zhu, Yaguang; Xie, Zhenhua; Ye, Shuonan; Kisslinger, Kim; Hwang, Sooyeon; Zakharov, Dmitri N.; Zhou, Guangwen

doi:10.1021/jacs.2c10083

Atomistic Origins of Reversible Noncatalytic Gas–Solid Interfacial Reactions

Journal Article · Fri Feb 10 00:00:00 EST 2023 · Journal of the American Chemical Society

DOI:https://doi.org/10.1021/jacs.2c10083· OSTI ID:1969356

Chen, Xiaobo ^[1]; Wang, Jianyu ^[1]; Zhu, Yaguang ^[1]; Xie, Zhenhua ^[2]; Ye, Shuonan ^[1]; Kisslinger, Kim ^[3]; ^[3]; Zakharov, Dmitri N. ^[3]; ^[1]

State Univ. of New York (SUNY), Binghamton, NY (United States)
Brookhaven National Lab. (BNL), Upton, NY (United States)
Brookhaven National Lab. (BNL), Upton, NY (United States). Center for Functional Nanomaterials (CFN)

Noncatalytic gas-solid reactions are a large group of heterogeneous reactions that are usually assumed to occur irreversibly because of the strong driving force to favor the forward direction toward the product formation. Using the example of Ni oxidation into NiO with CO₂, herein we demonstrate the existence of the reverse element that results in the NiO reduction from the countering effect of the gaseous product of CO. Using in-situ electron microscopy observations and atomistic modeling, we show that the oxidation process occurs via preferential CO₂ adsorption along step edges that results in step-flow growth of NiO layers, and the presence of Ni atoms on the flat NiO surface promotes the nucleation of NiO layers. Simultaneously, the NiO reduction happens via preferential step-edge adsorption of CO that leads to the receding motion of atomic steps, and the presence of Ni vacancies in the NiO surface facilitates the CO adsorption induced surface pitting. Based on the in-situ TEM observations, temperature and CO₂ pressure effect maps are constructed to illustrate the spatiotemporal dynamics of the competing NiO redox reactions. We report, these results demonstrate the rich gas-solid surface reaction dynamics induced by the co-existing forward and reverse reaction elements and have practical applicability in manipulating gas-solid reactions via controlling the gas environment or atomic structure of the solid surface to steer the reaction toward the desired direction.

View Accepted Manuscript (DOE)

Research Organization:: Binghamton University, NY (United States); Brookhaven National Laboratory (BNL), Upton, NY (United States). Center for Functional Nanomaterials (CFN)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES); USDOE Office of Science (SC), Basic Energy Sciences (BES). Materials Sciences & Engineering Division

Grant/Contract Number:: SC0001135; SC0012704

OSTI ID:: 1969356

Alternate ID(s):: OSTI ID: 1991235

Report Number(s):: BNL-224202-2023-JAAM

Journal Information:: Journal of the American Chemical Society, Journal Name: Journal of the American Chemical Society Journal Issue: 7 Vol. 145; ISSN 0002-7863

Publisher:: American Chemical Society (ACS)Copyright Statement

Country of Publication:: United States

Language:: English

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