Catalytic decomposition of formic acid on Cu(100): Optimization and dynamic Monte Carlo simulation

Rafiee, Marzieh; Bashiri, Hadis

doi:10.1016/j.catcom.2020.105942

Cited by 12 publications

(2 citation statements)

References 33 publications

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“…These CO 2 •– radicals play a crucial role in enhancing ammonia production. Copper exhibits a special capacity for formic acid degradation. , Metallic copper and copper atom surfaces can bind with HCOOH in a dissociative manner, forming bidentate formate (HCOO) at vicinal Cu atoms along with a bound hydrogen atom (H). , This unique behavior allows the bound hydrogen atoms generated on the copper surface to efficiently hydrogenate nitrate ions, resulting in the production of ammonia molecules (NO 3 – + 8H + + 6 • CO 2 – → NH 4 + + 2H 2 O + 6CO 2 ). This is why in Figure e, for the first 4 h, there is no considerable production of hydrogen in the system; all of the hydrogen generated participates in the formation of ammonia molecules.…”

Section: Resultsmentioning

confidence: 99%

“…Copper exhibits a special capacity for formic acid degradation. 38,39 Metallic copper and copper atom surfaces can bind with HCOOH in a dissociative manner, forming bidentate formate (HCOO) at vicinal Cu atoms along with a bound hydrogen atom (H). 40,41 This unique behavior allows the bound hydrogen atoms generated on the copper surface to efficiently hydrogenate nitrate ions, resulting in the production of ammonia molecules (NO 3…”

Section: Structural Morphological and Compositionalmentioning

confidence: 99%

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Advancing the Understanding of Photocatalytic Nitrate Reduction for Ammonia Synthesis: Copper Catalysts and Formic Acid Synergy

Varghese,

T. P.,

Neppolian

et al. 2024

ACS Appl. Energy Mater.

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In recent years, photo-and electrocatalytic nitrate reductions have emerged as promising methods for sustainable ammonia production. Among the catalysts studied, copper-based systems have shown superior efficiency and selectivity in nitrate conversion, especially in the presence of sacrificial formic acid. However, the catalytic activity of copper is often hindered by its unstable oxidation state, primarily due to surface oxidation, and the underlying reaction mechanism remains poorly understood. This study reports that the scavenger formic acid plays a versatile role in the CuO x :TiO 2 catalytic system: first, it stabilizes the Cu 2 O phase on the TiO 2 surface. Second, it acts as a hole scavenger, reducing electron−hole recombination. Third, as formic acid undergoes oxidation, it produces CO 2•− radicals with significant reduction potential. These radicals effectively facilitate the reduction of nitrate ions, resulting in ammonia production. Moreover, copper's unique ability to degrade formic acid contributes to the creation of bound atomic hydrogen on its surface. This, in turn, promotes selective nitrate hydrogenation and subsequent formation of ammonia within the catalytic system. The CuO x :TiO 2 produced 1.639 mmol/g/h ammonia with an 82% nitrate-to-ammonia conversion rate. These findings not only deepen our comprehension of photocatalytic nitrate reduction processes but also highlight the potential of Cu:TiO 2 /Cu 2 O catalysts for sustainable ammonia production and environmental remediation applications.

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Section: Resultsmentioning

confidence: 99%

Section: Structural Morphological and Compositionalmentioning

confidence: 99%

Advancing the Understanding of Photocatalytic Nitrate Reduction for Ammonia Synthesis: Copper Catalysts and Formic Acid Synergy

Varghese,

T. P.,

Neppolian

et al. 2024

ACS Appl. Energy Mater.

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Experimental methods in chemical engineering: Monte Carlo

Pahija,

Hwangbo,

Saulnier‐Bellemare

et al. 2024

Can J Chem Eng

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Monte Carlo (MC) methods employ a statistical approach to evaluate complex mathematical models that lack analytical solutions and assess their uncertainties. To this end, techniques such as Markov chain Monte Carlo (MCMC), bootstrap, and sequential MC methods repeat the same operations over a specified range of conditions. Consequently, both the frequentist and Bayesian statistical approaches are computationally intensive, depending on the problem formulation. Improving sampling techniques and identifying sources of error reduce the computational demand but do not guarantee that the solution reaches the global optimum. Moreover, efficient algorithms and advances in hardware continue to decrease computation time. MC methods are applicable to a plethora of problems ranging from medicine to computational chemistry, economics, and industrial safety, making them integral to the ongoing industrial digitalization by evaluating the quality of applied models. In chemical engineering, MC simulations are used in four clusters of research: design, systems, and optimization; molecular simulation, including CO2 and carbon capture; adsorption and molecular dynamics; and thermodynamics. There is limited cross‐referencing between the design cluster and the other three, which presents an interesting area for future research. This mini‐review presents two applications within chemical engineering: emissions and energy forecasting.

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Electrocatalytic Decomposition of Formic Acid Catalyzed by M-Embedded Graphene (M = Ni and Cu): A DFT Study

Akça

Karaman

2021

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Catalytic decomposition of formic acid on Cu(100): Optimization and dynamic Monte Carlo simulation

Cited by 12 publications

References 33 publications

Advancing the Understanding of Photocatalytic Nitrate Reduction for Ammonia Synthesis: Copper Catalysts and Formic Acid Synergy

Advancing the Understanding of Photocatalytic Nitrate Reduction for Ammonia Synthesis: Copper Catalysts and Formic Acid Synergy

Experimental methods in chemical engineering: Monte Carlo

Electrocatalytic Decomposition of Formic Acid Catalyzed by M-Embedded Graphene (M = Ni and Cu): A DFT Study

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