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

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

Tian Tang,

Penghui Ren,

Jingyu Xue

et al.

The Journal of Physical Chemistry C, Journal Year: 2025, Volume and Issue: unknown

Published: Feb. 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.

Language: Английский

Citations

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

Zengming Qin, Xiufu Sun,

ZeJun Xu

et al.

Materials Today Communications, Journal Year: 2025, Volume and Issue: unknown, P. 112066 - 112066

Published: Feb. 1, 2025

Language: Английский

Citations

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

Yeshuang Wang,

Mingxian Duan,

Zhelin Su

et al.

Separation and Purification Technology, Journal Year: 2025, Volume and Issue: unknown, P. 132695 - 132695

Published: March 1, 2025

Language: Английский

Citations

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

Tao He, Hongcheng Liu, Jing Zhang

et al.

Nanomaterials, Journal Year: 2023, Volume and Issue: 13(18), P. 2510 - 2510

Published: Sept. 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.

Language: Английский

Citations

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

V P Vinturaj,

Ashish Kumar Yadav, Rohit Singh

et al.

Journal of Molecular Modeling, Journal Year: 2024, Volume and Issue: 30(8)

Published: July 5, 2024

Language: Английский

Citations