Advancing sustainable ammonia synthesis with the magnetic La-doped Ti3C2O2 MXenes

IF 4.8 2区材料科学 Q2 MATERIALS SCIENCE, MULTIDISCIPLINARY

Progress in Natural Science: Materials International Pub Date : 2024-12-01 DOI:10.1016/j.pnsc.2024.09.005

Koua Alain Jesus Koua , Jiahe Peng , Neng Li

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引用次数: 0

Abstract

Developing an easy ammonia (NH₃) production method to circumvent the demanding conditions of the Haber-Bosch process is a significant stride towards self-sufficiency in NH₃ production and environment preservation. In pursuit of this goal, we carried out a theoretical approach to investigate the electrocatalytic N₂ reduction reaction (eN₂RR) using the magnetic La-doped Ti₃C₂O₂ (La-Ti₃C₂O₂) MXene electrocatalyst. The first principle calculations of the DFT, conducted using the Vienna Ab-Initio Storage Package (VASP) were instrumental in assessing the performance of ferromagnetic (FM) and antiferromagnetic (AFM) configurations of La-Ti₃C₂O₂. While Ti₃C₂O₂ reveals limitations in eN₂RR efficiency attributed to its suboptimal surface reactivity, both FM and AFM structures of La-Ti₃C₂O₂ exhibit enhanced electronic properties, enabling improved electron transfer features. La-Ti₃C₂O₂ demonstrates heightened N₂ adsorption capabilities and reduced energy barriers for transitional species towards NH₃ production, presenting superior performance to Ti₃C₂O₂. The density of states (DOS) analysis of La-Ti₃C₂O₂ provided outcomes supporting the AFM as the credible magnetic configuration, a statement reinforced by the superior N₂ conversion performance in the AFM structure compared to FM. During this process of eN₂RR, a study focused on the favorable pathway with less energy consumption is directed.

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来源期刊

Progress in Natural Science: Materials International 综合性期刊-综合性期刊

CiteScore

8.60

自引率

2.10%

发文量

2812

审稿时长

49 days

期刊介绍： Progress in Natural Science: Materials International provides scientists and engineers throughout the world with a central vehicle for the exchange and dissemination of basic theoretical studies and applied research of advanced materials. The emphasis is placed on original research, both analytical and experimental, which is of permanent interest to engineers and scientists, covering all aspects of new materials and technologies, such as, energy and environmental materials; advanced structural materials; advanced transportation materials, functional and electronic materials; nano-scale and amorphous materials; health and biological materials; materials modeling and simulation; materials characterization; and so on. The latest research achievements and innovative papers in basic theoretical studies and applied research of material science will be carefully selected and promptly reported. Thus, the aim of this Journal is to serve the global materials science and technology community with the latest research findings. As a service to readers, an international bibliography of recent publications in advanced materials is published bimonthly.