CO2 reduction reaction on double metal atoms doped nanocages (Sc2-Si44, V2-C58, V2-Al29N29, Ti2-Ge70 and Fe2-B40P40) as catalysts

被引：0

作者：

Saadh, Mohamed J. ^{[1
]}

Sayah, Mohammed Abdulkadhim ^{[2
]}

Dawood, Ahmed Abd Al-Sattar ^{[3
]}

Hamoody, Abdul-hameed. M. ^{[4
]}

Hamoodah, Zainab Jamal ^{[5
]}

Ramadan, Montather F. ^{[6
]}

Abbas, Hussein Abdullah ^{[7
]}

Alawadi, Ahmed ^{[8
,9
]}

Ahmad, Irfan ^{[10
]}

Abbass, Rathab ^{[11
]}

机构：

[1] Middle East Univ, Fac Pharm, Amman 11831, Jordan

[2] Al Manara Coll Med Sci, Maysan, Iraq

[3] Al Noor Univ Coll, Dept Anesthesia Tech, Nineveh, Iraq

[4] Al Hadi Univ Coll, Dept Anesthesia Tech, Baghdad 10011, Iraq

[5] Mazaya Univ Coll, Dept Anesthesia Tech, Baghdad, Iraq

[6] Al Ayen Univ, Coll Dent, Thi Qar, Iraq

[7] Natl Univ Sci & Technol, Coll Tech Engn, Dhi Qar, Iraq

[8] Islamic Univ, Coll Tech Engn, Najaf, Iraq

[9] Islamic Univ Al Diwaniyah, Coll Med Tech, Al Diwaniyah, Iraq

[10] King Khalid Univ, Coll Appl Med Sci, Dept Clin Lab Sci, Abha, Saudi Arabia

[11] Al Farahidi Univ, Med Tech Coll, Baghdad, Iraq

来源：

SILICON | 2024年 / 16卷 / 08期

关键词：

Nanostructure; Catalyst; CH3OH; CH4; CO2-RR; Theoretical chemistry; Reaction mechanism; SINGLE; NANOPARTICLES; PERFORMANCE; MECHANISM; SITES;

D O I：

10.1007/s12633-024-02930-z

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The catalytic activity of Vanadium, Scandium, Titanium and Ferrum (Sc, V, Ti and Fe) doped Carbon, Silicon, Germanium, Aluminum Nitride and Boron Phosphide (C-60, Si-46, Al30N30, Ge-72 and B41P41) nanocages for reduction reaction of carbon dioxide are investigated. The triangle E-binding of V-2-C-58, Sc-2-Si-44, V-2-Al29N29, Ti-2-Ge-70 and Fe-2-B40P40 nanocages are -5.90, -6.23, -6.13, -7.28 and -6.97 eV, respectively. The triangle E-formation of V-2-C-58, Sc-2-Si-44, V-2-Al29N29, Ti-2-Ge-70 and Fe-2-B40P40 nanocages are -4.54, -4.84, -4.76, -5.66 and -5.42 eV, respectively. The triangle E-binding and triangle E-formation of double metal atoms doped nanocages are demonstrated that they are stable nano-structures. The rate-determining step for CH4 and CH3OH production is the catalyst-*CO -> catalyst-*CHO on double metal atoms doped nanocages. The overpotential of CH3OH and CH4 production on Ti-2-Ge-70, Fe-2-B40P40, V-2-C-58, V-2-Al29N29 and Sc-2-Si-44 nanocages are 0.19 to 0.26 V and 0.18 to 0.24 V, respectively. The Sc-2-Si-44, V-2-Al29N29, Ti-2-Ge-70 and Fe-2-B40P40 can catalyze the CO2-RR with high efficiency. The double metal atoms doped nanocages (Ti-2-Ge-70, Fe-2-B40P40, V-2-C-58, V-2-Al29N29 and Sc-2-Si-44) can be considered as electro-catalysts for CH4 and CO3OH creation from CO2 reduction reaction.

引用

页码：3373 / 3382

页数：10

共 60 条

[1] DENSITY-FUNCTIONAL THERMOCHEMISTRY .3. THE ROLE OF EXACT EXCHANGE [J].