Evidence map›Paper›PMID 42799787›Full record

ArticleJournal of molecular modeling2026

Study on the catalytic performance of theoretical design series single-atom transition metal-doped TM-N

Yajie Pan, Xiaojuan Liang, Mian Yang, Xiangyang Liu, Jiajia Yang, Donghui Xu, Liuxia Liu

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Article in Journal of molecular modeling, 2026. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.

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0citing papers in PubMed
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1 · What the graph read from it

What it found

Each row is one number read from the abstract, on the scale the paper reported it, with its interval. Left of the dashed line favours the treatment, right favours the comparator. Under each row is the sentence it came from. New to these charts? A ten-minute tutorial.

The abstract states no effect estimate the extractor could read, or names no intervention and outcome on the map, so this paper lights no cell and moves no belief. It is still indexed, cited and linked below.

2 · The registry

The trial behind it

Trials whose registry record cites this paper, or whose number appears in the abstract. A trial that started after this paper was published is citing it as background, not reporting it.

Neither the registry nor the abstract names a trial number. If this is a trial report, that itself is worth knowing.

3 · Its place in the literature

Who cites it

0 citing papers in PubMed.

No citing paper in PubMed yet.

4 · The record

Corrections and comments

PubMed lists nothing against this paper. Absence here is not a guarantee, only a check that was made.

5 · Who and what money

Authors and funding

7 authors.

Yajie PanCollege of Chemistry and Material Science, Sichuan Normal University, Chengdu, 610068, China.
Xiaojuan LiangCollege of Chemistry and Material Science, Sichuan Normal University, Chengdu, 610068, China.
Mian YangCommercial College, Sichuan Normal University, Chengdu, 610068, China.
Xiangyang LiuCollege of Chemistry and Material Science, Sichuan Normal University, Chengdu, 610068, China.
Jiajia YangCollege of Chemistry and Material Science, Sichuan Normal University, Chengdu, 610068, China.
Donghui XuCollege of Chemistry and Material Science, Sichuan Normal University, Chengdu, 610068, China. 2022326060011@stu.scu.edu.cn.
Liuxia LiuCollege of Chemistry and Material Science, Sichuan Normal University, Chengdu, 610068, China. llx@sicnu.edu.cn.

Funding

No grant is acknowledged in the PubMed record.

6 · The paper itself

Abstract

contextElectrocatalytic nitrogen reduction to ammonia is a sustainable alternative to the energy-intensive Haber-Bosch process. Herein, density functional theory calculations were used to systematically evaluate the N

methodsThe configuration, adsorption energy and charge transfer were investigated using the VASP software. The PBE generalized gradient approximation was employed, and the Grimme's DFT-D3 method was applied in all calculations to incorporate van der Waals corrections. AIMD simulations based on the NVT ensemble were performed to predict the stability of the catalysts. AIMD simulations were conducted using the CP2K 2.3.1 package.

Indexed as

Density functional theoryElectrochemical nitrogen reductionInvestigation of reaction mechanismTransition metal-doped TM-N3S-PC catalyst

Identifiers

PMID42799787

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Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.