MXene-based single atom catalysts for efficient CO2RR towards CO: A novel strategy for high-throughput catalyst design and screening

催化作用 电催化剂 氧化还原 电化学 化学 化学吸附 过渡金属 Atom(片上系统) 纳米技术 无机化学 材料科学 物理化学 电极 计算机科学 有机化学 嵌入式系统
作者
Shoufu Cao,Hongyu Chen,Yuying Hu,Jiao Li,Chunyu Yang,Zengxuan Chen,Shuxian Wei,Siyuan Liu,Zhaojie Wang,Daofeng Sun,Xiaoqing Lü
出处
期刊:Chemical Engineering Journal [Elsevier BV]
卷期号:461: 141936-141936 被引量:27
标识
DOI:10.1016/j.cej.2023.141936
摘要

A top-down strategy is performed to design Ti3C2O2 MXene-based single atom catalysts (SACs) considering the coordination environment and active metal center. A total of 50 SAC candidates composed of 25 transition metals (TMs) on N, S or N, N co-coordinated Ti3C2O2 (NS/NN-Ti3C2O2) are designed and screened for electrochemical CO2 reduction reaction (CO2RR) to CO. Consequently, 36 TM-NS/NN-Ti3C2O2 structures with considerable stability show stable side-on/end-on CO2 chemisorption, which are then selected for further investigation of CO2RR performance. Analysis on the limiting potential of CO production and the competition with HCOOH production, CO reduction, and hydrogen evolution reaction indicates Ru-NS-Ti3C2O2 and Co-NN-Ti3C2O2 as outstanding catalysts for CO2RR to CO. In actual electrocatalysis, Ru-NS-Ti3C2O2 exhibits an excellent electric field responding effect with ultra-low reaction energies at potentials of −0.80–0 V vs SHE, thus surpassing most of the reported catalysts by far. The two-dimensional descriptor corresponding to the relationship between SACs-intermediate interaction and CO2RR performance, within the near-optimal region of −0.30 < binding energy (Eb(COOH)) < 0.19 eV and −0.30 < Eb(CO) < 0 eV, is demonstrated for rapid screening of candidate catalysts. This work highlights Ti3C2O2 based N, S co-coordination Ru SAC as an outstanding electrocatalyst for CO2RR to CO, and provides a feasible strategy for rational design and screening of CO2RR catalysts.
最长约 10秒,即可获得该文献文件

科研通智能强力驱动
Strongly Powered by AbleSci AI
更新
PDF的下载单位、IP信息已删除 (2025-6-4)

科研通是完全免费的文献互助平台,具备全网最快的应助速度,最高的求助完成率。 对每一个文献求助,科研通都将尽心尽力,给求助人一个满意的交代。
实时播报
彭于晏应助科研通管家采纳,获得10
刚刚
FashionBoy应助科研通管家采纳,获得10
刚刚
刚刚
科研通AI5应助科研通管家采纳,获得10
刚刚
汉堡包应助科研通管家采纳,获得10
刚刚
刚刚
刚刚
hnu301完成签到,获得积分10
1秒前
英姑应助冷酷鱼采纳,获得10
2秒前
2秒前
屿落完成签到,获得积分10
2秒前
昏睡的蟠桃应助zzz采纳,获得100
2秒前
量子星尘发布了新的文献求助10
4秒前
恋雅颖月应助幸福大白采纳,获得10
4秒前
wh完成签到,获得积分10
4秒前
余淮完成签到,获得积分10
5秒前
平淡的初翠完成签到,获得积分10
5秒前
快乐一江发布了新的文献求助10
6秒前
邱型程应助屿落采纳,获得20
7秒前
鹤鸣完成签到,获得积分10
10秒前
10秒前
10秒前
12秒前
天真的高山完成签到,获得积分10
13秒前
善良海云完成签到,获得积分10
15秒前
ANG发布了新的文献求助10
15秒前
从容梦旋完成签到,获得积分10
17秒前
18秒前
酷波er应助liuyunhao7207采纳,获得10
18秒前
人生如梦应助健忘跳跳糖采纳,获得10
19秒前
19秒前
sihanzhiyu发布了新的文献求助10
19秒前
汉堡包应助dpp采纳,获得10
19秒前
在水一方应助hnu301采纳,获得10
19秒前
jbhb完成签到,获得积分20
20秒前
Colossus完成签到,获得积分10
20秒前
20秒前
22秒前
王哒哒完成签到,获得积分10
22秒前
英姑应助Fury采纳,获得10
24秒前
高分求助中
A new approach to the extrapolation of accelerated life test data 1000
ACSM’s Guidelines for Exercise Testing and Prescription, 12th edition 500
‘Unruly’ Children: Historical Fieldnotes and Learning Morality in a Taiwan Village (New Departures in Anthropology) 400
Indomethacinのヒトにおける経皮吸収 400
Phylogenetic study of the order Polydesmida (Myriapoda: Diplopoda) 370
基于可调谐半导体激光吸收光谱技术泄漏气体检测系统的研究 350
Robot-supported joining of reinforcement textiles with one-sided sewing heads 320
热门求助领域 (近24小时)
化学 材料科学 医学 生物 工程类 有机化学 生物化学 物理 内科学 纳米技术 计算机科学 化学工程 复合材料 遗传学 基因 物理化学 催化作用 冶金 细胞生物学 免疫学
热门帖子
关注 科研通微信公众号,转发送积分 3989406
求助须知:如何正确求助?哪些是违规求助? 3531522
关于积分的说明 11254187
捐赠科研通 3270174
什么是DOI,文献DOI怎么找? 1804901
邀请新用户注册赠送积分活动 882105
科研通“疑难数据库(出版商)”最低求助积分说明 809174