Adsorption of ammonia on vanadium–antimony mixed oxides

Seitz, Hernan; German, É. D.; Juan, Alfredo; Irigoyen, Beatriz

doi:10.1016/j.apsusc.2011.11.125

Cited by 10 publications

(4 citation statements)

References 59 publications

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“…The crystal orbital Hamilton population (COHP) and the crystal orbital overlap population (COOP) analysis [352,360,361] are useful tools to extract chemical bonding information out of the calculated electron density, for example, bonding and antibonding characteristics of the electronic states. [362][363][364] For a diatomic molecule, for example, HÁÁÁH, the electronic structure can be accurately described as a linear combination of normalized atomic orbitals (LCAO):…”

Section: Crystal Overlap Hamiltonian Population (Cohp)mentioning

confidence: 99%

See 1 more Smart Citation

Density Functional Theory for Electrocatalysis

Liao

Xia

et al. 2021

Energy & Environ Materials

144

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With the increase in energy demand and worldwide natural environment crises, it is imperative to develop green and sustainable energy systems to produce clean fuels and chemicals, which can replace fossil fuels and reduce carbon dioxide emissions. [1][2][3] A promising strategy is to develop advanced electrochemical technologies that can convert some common molecules (e.g., water, carbon dioxide, and nitrogen) into high-value chemical products (e.g., hydrogen, hydrocarbons, oxygenates, ammonia, and carbonates). [4][5][6][7] The important energy-related electrocatalytic reactions, including hydrogen evolution reaction (HER), oxygen evolution reaction (OER), oxygen reduction reaction (ORR), nitrogen reduction reaction (NRR), carbon dioxide reduction reaction (CO 2 RR), are the key conversion routes. In the complex processes for the electrocatalytic reactions, an efficient, highly selective, and stable electrocatalyst plays a pivotal role in speeding up the reaction kinetics and decreasing the overpotential, [5,8,9] which can enhance the sustainable energy conversion efficiency. Over the past few decades, tremendous progresses have been made in the establishment of electrocatalysts preparation and fundamental catalytic mechanisms. [6,7,[9][10][11][12][13][14][15][16][17][18] Nevertheless, those breakthroughs still stay at the stage of experimental synthesis and lack of indepth understanding of fundamental principles of the active site on the catalyst surface and catalytic reactions mechanisms, which seriously limits the development of efficient catalysts. Researchers are full of enthusiasm about preparation of advanced catalysts with ideal properties, expecting to establish the composition-structure-function relationships. Density functional theory (DFT) calculations are based on quantum mechanics, which can calculate the electronic structure of the whole catalytic system. It is probably the most powerful computational approach to investigate the structure-activity relationships of electrocatalysts at atomic level. With the rapid advances of computer technology, DFT calculations have created tremendous opportunities in shedding light on the electrocatalytic mechanisms and predicting promising catalysts. [19,20] Identification of the active sites and understanding of the reaction mechanisms are the two key aspects for the study of electrocatalytic reactions. [21] For the former, the experimental approach for identifying active sites is indirect by prepared specified catalysts and establishing definite correlations between catalytic performances and controllable factors. [22,23] Actually, many intermediate states of electrocatalytic

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Section: Crystal Overlap Hamiltonian Population (Cohp)mentioning

confidence: 99%

Section: Tools For Theoretical Analysismentioning

confidence: 99%

Density Functional Theory for Electrocatalysis

Liao

Xia

et al. 2021

Energy & Environ Materials

144

View full text Add to dashboard Cite

show abstract

“…[57][58][59] For gas-involved electrocatalytic reactions, binding energy, adsorption energy, scaling relations, d-band model, and e g orbital occupations are the most commonly used descriptors in DFT. [60,61] To obtain commonly used information for specific catalysts, there are many reliable methods available, such as Bader charge, [62,63] difference of charge density, [64,65] electron localization function (ELF), [66,67] density of states (DOS), [68][69][70] crystal overlap Hamiltonian population (COHP), [71,72] and transition state theory (TST). [73] Briefly speaking, the Bader charge can help to explore the charge distribution and bonding environment of active catalytic sites and understand the catalytic mechanism; the difference in charge density is usually used to analyze the electron transfer process in catalytic reaction; the ELF can reveal the types of bond formation in the reaction, such as ionic bond, metal bond, and covalent bond, by the possibility of the presence of neighboring electrons; the DOS is used to analyze solid orbits, which is helpful for understanding orbital interactions; the COHP is used to extract useful bond information, such as electron state bonding and antibonding characteristics.…”

Section: Fundamentals Of Dftmentioning

confidence: 99%

Advancing the Electrochemistry of Gas‐Involved Reactions through Theoretical Calculations and Simulations from Microscopic to Macroscopic

Liu

Wang

et al. 2022

Adv Funct Materials

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Nowadays, gas‐involved electrochemical reactions, such as carbon dioxide reduction reaction (CO2RR), nitrogen reduction reaction (NRR), and hydrogen evolution reaction (HER), have gradually become viable solutions to the global environmental pollution and energy crisis. However, their further development is inseparable from the in‐depth understanding of reaction mechanisms, which are incredibly complicated and cannot be satisfied by experiments alone. In this context, theoretical calculations and simulations are of great significance in establishing composition–structure–activity relationships, providing priceless mechanistic discernment and predicting prospective electrocatalysts and systems. Among them, density functional theory (DFT), molecular dynamics (MD) simulations, and finite element simulation (FES) are emerging as three mature theoretical tools. This paper presents a review of the basic principles and research progress of DFT, MD, and FES to deepen the understanding of CO2RR, NRR, and HER. Some remarkable work around theoretical calculations and simulations are highlighted, including the utilization of DFT to investigate the intrinsic properties of catalysts and MD or FES to restore the whole reaction systems from different temporal and spatial scales. Eventually, to sum up, forward‐looking insights and perspectives on the future optimizations and application modes of the three computational techniques to compensate for their shortcomings and limitations are presented.

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“…Semiempirical and DFT theoretical studies have been performed for the VSbO 4 system. − In addition, the adsorption of NH 3 on this solid has been analyzed. , On the contrary, there are no extensive DFT studies about propylene adsorption on a cation-deficient VSbO 4 (110) surface. The objective of this work is to compute the adsorption energy and geometry, and to analyze the changes in the electronic structure of both the propylene molecule and the solid after adsorption.…”

Section: Introductionmentioning

confidence: 99%

Propylene Adsorption On a Nonstoichiometric VSbO₄(110) Surface

et al. 2015

Self Cite

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Density Functional Theory calculations were performed to investigate propylene adsorption on non-stoichiometric VSbO 4 (110) surface. V and Sb sites and two extreme ways of propylene approximation to the surface were considered.Among the six computed configurations, the most stable geometry corresponds to a parallel approach on the surface on a Sb site. This geometry makes possible a simultaneous adsorption of NH 3 on a V site during the ammoxidation reaction to acrylonitrile.Sb(5s and 5p orbitals) interactions with C(2p) from double bond C=C were found, and no interactions with H atoms of CH 3 and CH 2 was produced.

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Adsorption of ammonia on vanadium–antimony mixed oxides

Cited by 10 publications

References 59 publications

Density Functional Theory for Electrocatalysis

Density Functional Theory for Electrocatalysis

Advancing the Electrochemistry of Gas‐Involved Reactions through Theoretical Calculations and Simulations from Microscopic to Macroscopic

Propylene Adsorption On a Nonstoichiometric VSbO₄(110) Surface

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Adsorption of ammonia on vanadium–antimony mixed oxides

Cited by 10 publications

References 59 publications

Density Functional Theory for Electrocatalysis

Density Functional Theory for Electrocatalysis

Advancing the Electrochemistry of Gas‐Involved Reactions through Theoretical Calculations and Simulations from Microscopic to Macroscopic

Propylene Adsorption On a Nonstoichiometric VSbO4(110) Surface

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Product

Resources

About

Propylene Adsorption On a Nonstoichiometric VSbO₄(110) Surface