Cited by Rapid Prediction of Average Intercalation Potential and Formation Energy of Decoupling Water-Splitting Buffer Electrode Materials Based on Machine Learning

Dipole Effect on Oxygen Evolution Reaction of 2D Janus Single-Atom Catalysts: A Case of Rh Anchored on the P6m2-NP Configurations DOI

Tao Huang,

Zixuan Yang,

Lei Li

et al.

The Journal of Physical Chemistry Letters, Journal Year: 2024, Volume and Issue: 15(9), P. 2428 - 2435

Published: Feb. 23, 2024

Catalytic performance of single-atom catalysts (SACs) relies fundamentally on the electronic nature and local coordination environment active site. Here, based a machine-learning (ML)-aided density functional theory (DFT) method, we reveal that intrinsic dipole in Janus materials has significant impact catalytic activity SACs, using 2D γ-phosphorus carbide (γ-PC) as model system. Specifically, around site is key degree to tune can be used an important descriptor with high feature importance 17.1% predicting difference adsorption free energy (ΔGO* – ΔGOH*) assess oxygen evolution reaction. As result, SACs tuned by dipole, stark contrast those external stimuli strategies previously used. These results suggest engineering revolutionary DFT-ML hybrid scheme are novel approaches for designing high-performance catalysts.

Language: Английский

Citations

Data-Driven Design of Single-Atom Electrocatalysts with Intrinsic Descriptors for Carbon Dioxide Reduction Reaction DOI

Xiaoyun Lin,

Shiyu Zhen,

Xiaohui Wang

et al.

Transactions of Tianjin University, Journal Year: 2024, Volume and Issue: unknown

Published: Sept. 26, 2024

Language: Английский

Citations

Atomically Dispersed Fe₁Mo₁ Dual Sites for Enhanced Electrocatalytic Nitrogen Reduction DOI

Zihao Fan, Huiyuan Cheng, Bo Pang

et al.

ACS Applied Materials & Interfaces, Journal Year: 2025, Volume and Issue: unknown

Published: Jan. 11, 2025

The electrocatalytic nitrogen reduction reaction (eNRR) is an attractive strategy for the green and distributed production of ammonia (NH3); however, it suffers from weak N2 adsorption a high energy barrier hydrogenation. Atomically dispersed metal dual-site catalysts with optimized electronic structure exceptional catalytic activity are expected to be competent knotty hydrogenation reactions including eNRR. Inspired by bimetallic FeMo cofactor in biological nitrogenase, herein, atomically Fe1Mo1 dual site anchored nitrogen-doped carbon proposed induce favorable binding energy. as-prepared electrocatalyst (FeMo-NC) presents maximum NH3 yield rate 1.07 mg h–1 mgmetal–1 together Faradaic efficiency 21.7% at −0.25 V vs RHE, outperforming many reported non-noble electrocatalysts. Further density functional theory (DFT) calculations reveal that activates *N2 most strongly via side-on configuration optimizes eNRR intermediates, thus lowering limiting during overall promoting generation.

Language: Английский

Citations

Design the transition metal dichalcogenides supported single-atom catalysts for electroreduction of nitrate to ammonia DOI

Yawen Tong,

Ning Yan,

Chenghao Ye

et al.

Chemical Engineering Science, Journal Year: 2025, Volume and Issue: unknown, P. 121573 - 121573

Published: March 1, 2025

Language: Английский

Citations

Rapid Prediction of Average Intercalation Potential and Formation Energy of Decoupling Water-Splitting Buffer Electrode Materials Based on Machine Learning DOI

Yi Zhao,

Yuchen Dong,

Qing‐Yun Chen

et al.

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

Published: March 21, 2025

Language: Английский

Citations