Generalized Evaluation of the Effect of SO₂ Adsorption-Modulated d-π* Back-Donation Activation on Transition Metals

The Journal of Physical Chemistry C, Год журнала: 2025, Номер unknown

Опубликована: Фев. 21, 2025

SO2 adsorption significantly affects the d-electron structure of transition metal catalysts, thereby altering their d-π* activation capability for molecules with abundant antibonding orbitals (e.g., NO, CO, etc.). However, a universal theoretical framework systematically evaluating effect on ability surfaces is still lacking. This study proposes method to comprehensively evaluate response characteristics different metals adsorption, based modulation effects work function (WF) and d-band center (ED–EF). The ΔWF Δ(ED–EF) values, normalized by surface volume, can be used establish systematic criterion assessing impact surfaces. Preliminary validation this was conducted through crystal orbital Hamiltonian population (COHP) calculations C≡O bonds property analysis CO molecules. research provides clear basis designing novel sulfur-tolerant catalysts offers guidance optimizing practical catalytic systems, such as selective reduction (SCR) NOx removal, three-way (TWC) reactions, oxidation, many other processes.

Язык: Английский

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Exploration of SF6 decomposition gas sensor by TM-decorated GaN monolayer based on DFT method

Materials Today Communications, Год журнала: 2025, Номер unknown, С. 112066 - 112066

Опубликована: Фев. 1, 2025

Язык: Английский

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Fe2+-Triggered Unexpected room temperature H2S catalytic oxidation activity in MIL-100(Fe)

Separation and Purification Technology, Год журнала: 2025, Номер unknown, С. 132695 - 132695

Опубликована: Март 1, 2025

Язык: Английский

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Ag-Doped MoSe2/ZnO Heterojunctions: A Highly Responsive Gas-Sensitive Material for Selective Detection of NO Based on DFT Study

Nanomaterials, Год журнала: 2023, Номер 13(18), С. 2510 - 2510

Опубликована: Сен. 7, 2023

In this work, the adsorption and sensing behavior of Ag-doped MoSe2/ZnO heterojunctions for H2, CH4, CO2, NO, CO, C2H4 have been studied based on density functional theory (DFT). gas analysis, energy, distance, transfer charge, total electron density, states (DOS), energy band structure, frontier molecular orbital, work function (WF) each has calculated. Furthermore, reusability stability also studied. The results showed that great potential to be a candidate highly selective responsive sensors NO detection with excellent stability.

Язык: Английский

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A DFT study of the adsorption behavior and sensing properties of CO gas on monolayer MoSe2 in CO2-rich environment

Journal of Molecular Modeling, Год журнала: 2024, Номер 30(8)

Опубликована: Июль 5, 2024

Язык: Английский

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