Benchmarking the two-dimensional conductive Y-3(C6X6)(2) (Y = Co, Cu, Pd, Pt; X = NH, NHS, S) metal-organic framework nanosheets for CO2 reduction reaction with tunable performance

Ali, Sajjad1,2; Ismail, Pir Muhammad1,3; Wahid, Fazli1; Kumar, Anuj4; Haneef, Muhammad5; Raziq, Fazal3; Ali, Sharafat3; Javed, Muhammad6; Khan, Riaz Ullah1; Wu, Xiaoqiang7; Xiao, Haiyan1,3; Yasin, Gulam8; Qiao, Liang1,3; Xu, Hu2

2022-11-01

10.1016/j.fuproc.2022.107427

FUEL PROCESSING TECHNOLOGY   Impact Factor & Quartile

0378-3820

1873-7188

Scrutinizing competent and economical electrocatalysts for carbon-di-oxide reduction reactions (CO2RR) is essential for wide-range commercialization of livestock feed. Therefore, via density functional theory (DFT), we broadly explored the electrocatalytic performance of two-dimensional (2D) metal-organic frameworks (Y-3(C6X6)(2)), where Y indicates Co, Cu, Pd, Pt; and X indicates organic ligands; (NH, NHS, 5) for CO2 RR. The 2D Y-3(C6X6)(2) monolayers unveiled metallic behavior due to the suitable pi electron conjugation network and the productive interaction among the metal atom, organic ligands, and benzene rings, except for Co-3(C6S6)(2), which revealed semiconducting behavior. Significantly, the catalytic performance of Y-3(C6X6)(2) is influenced by the strength of interaction between the CO2 RR intermediates and the metal complex (Y-X-4), which may be altered by varying the central metal atom with different d-electron orbitals or by organic ligands. Surprisingly, Co-3(C-6(NH)(3)S-3)(2), Co-3(C-6(NH)(3))(2), and Cu-3(C6S6)(2) have excellent CO2RR to formic acid activity. Whereas, Pt-3(C-6(NH)(3))(2) and Pc-3(C-6(NH)(3))(2) shows good CO2RR to carbon mono-oxide activity. Our research provides imperative insights for designing and screening efficient CO2 RR catalysts. This research put forward the idea of developing metal-organic frameworks with beneficial properties to meet the specific requirements of diverse research areas, such as catalysis, energy storage, and molecular sensing.

Two-dimensional metal-organic framework Electrocatalysis CO2 reduction reaction DFT Molecular sensing

SCI ; EI

English

Corresponding

National Natural Science Foundation of China (NSFC)[11974160] ; Guangdong Natural Science Funds for Distinguished Young Scholars[2017B030306008] ; Guangdong Provincial Key Laboratory of Computational Science and Material Design[2019B030301001] ; Foundation of Sichuan Excellent Young Talents[2021JDJQ0015] ; Fundamental Research Funds for the Central Universities[ZYGX2020J023] ; Research Fund for International Scientists[52150410410]

Chemistry ; Energy & Fuels ; Engineering

Chemistry, Applied ; Energy & Fuels ; Engineering, Chemical

WOS:000835226700001

ELSEVIER

20223312563494

Agriculture ; Carbon dioxide ; Complex networks ; Electrocatalysis ; Electrocatalysts ; Ligands ; Metal complexes ; Metal-Organic Frameworks ; Platinum compounds

Metallurgy:531.1 ; Computer Systems and Equipment:722 ; Physical Chemistry:801.4 ; Electrochemistry:801.4.1 ; Chemical Reactions:802.2 ; Chemical Agents and Basic Industrial Chemicals:803 ; Organic Compounds:804.1 ; Inorganic Compounds:804.2 ; Agricultural Equipment and Methods; Vegetation and Pest Control:821 ; Probability Theory:922.1 ; Atomic and Molecular Physics:931.3 ; Quantum Theory; Quantum Mechanics:931.4

CHEMISTRY

Web of Science

1.Univ Elect Sci & Technol China, Yangtze Delta Reg Inst Huzhou, Huzhou 313001, Peoples R China
2.Southern Univ Sci & Technol, Dept Phys, Shenzhen 518055, Peoples R China
3.Univ Elect Sci & Technol China, Sch Phys, Chengdu 610054, Peoples R China
4.GLA Univ, Dept Chem, Nanotechnol Res Lab, Mathura 281406, Uttar Pradesh, India
5.Hazara Univ, Dept Phys, Lab Theoret Phys, Mansehra 21300, KP, Pakistan
6.Univ Malakand, Dept Phys, Chakdara 18800, Pakistan
7.Chengdu Univ, Sch Mech Engn, Chengdu 610106, Peoples R China
8.Shenzhen Univ, Inst Adv Study, Shenzhen 518060, Guangdong, Peoples R China

Ali, Sajjad,Ismail, Pir Muhammad,Wahid, Fazli,et al. Benchmarking the two-dimensional conductive Y-3(C6X6)(2) (Y = Co, Cu, Pd, Pt; X = NH, NHS, S) metal-organic framework nanosheets for CO2 reduction reaction with tunable performance[J]. FUEL PROCESSING TECHNOLOGY,2022,236.

Ali, Sajjad.,Ismail, Pir Muhammad.,Wahid, Fazli.,Kumar, Anuj.,Haneef, Muhammad.,...&Xu, Hu.(2022).Benchmarking the two-dimensional conductive Y-3(C6X6)(2) (Y = Co, Cu, Pd, Pt; X = NH, NHS, S) metal-organic framework nanosheets for CO2 reduction reaction with tunable performance.FUEL PROCESSING TECHNOLOGY,236.

Ali, Sajjad,et al."Benchmarking the two-dimensional conductive Y-3(C6X6)(2) (Y = Co, Cu, Pd, Pt; X = NH, NHS, S) metal-organic framework nanosheets for CO2 reduction reaction with tunable performance".FUEL PROCESSING TECHNOLOGY 236(2022).