DFT and microkinetic investigation of methanol synthesis via CO2 hydrogenation on Ni(111)-based surfaces
文献情報
Arifin Luthfi Maulana, Refaldi Intri Dwi Putra
A DFT study of methanol production via CO2 hydrogenation reactions on clean Ni(111) and Ni(111)–M (M = Cu, Pd, Pt, or Rh) surfaces has been performed. The reaction network of this synthesis reaction has been determined using energy profiles. The competing reaction network between the formate-mediated route and the carboxyl-mediated route is also presented. Both routes are equally possible in mediating the overall synthesis reactions. A simple selectivity analysis based on the energy barrier shows that methanol synthesis is more preferred rather than formic acid (HCOOH) or carbon monoxide (CO) production. A mean-field kinetic analysis is also employed to determine the kinetic performance of all catalytic surfaces. The formate-mediated route is found to be energetically and kinetically more dominant than the carboxyl-mediated route. Cu, Pd, and Pt dopants are successful in increasing the kinetic performance of the clean Ni(111) surface in the formate route and Cu, Pt, and Rh dopants in the carboxyl route.
関連文献
Enhanced OER performance of composite Co–Fe-based MOF catalysts via a one-pot ultrasonic-assisted synthetic approach
Fen Li, Jinxia Li, Lihui Zhou, Sheng Dai
DOI: 10.1039/D0SE01750G
Supercritical water gasification of wet biomass residues from farming and food production practices: lab-scale experiments and comparison of different modelling approaches
Elyas M. Moghaddam, Avishek Goel, Marcin Siedlecki, Karin Michalska, Onursal Yakaboylu, Wiebren de Jong
DOI: 10.1039/D0SE01635G
The influence of pre-steaming and lignin distribution on wood pellet robustness and ease of subsequent enzyme-mediated cellulose hydrolysis
Masatsugu Takada, John N. Saddler
DOI: 10.1039/D0SE01229G
Crystal size-controlled growth of bismuth vanadate for highly efficient solar water oxidation
Qi Qin, Qian Cai, Wei Liu
DOI: 10.1039/D0SE01642J
Influence of process conditions on hydrothermal liquefaction of eucalyptus biomass for biocrude production and investigation of the inorganics distribution
Saqib Sohail Toor, Kamaldeep Sharma, Asbjørn Haaning Nielsen, Thomas Helmer Pedersen, Lasse Aistrup Rosendahl
DOI: 10.1039/D0SE01634A
Dual-functioning porous catalysts: robust electro-oxidation of small organic molecules and water electrolysis using bimetallic Ni/Cu foams
Mohamed R. Rizk, Muhammad G. Abd El-Moghny, Amina Mazhar, Mohamed S. El-Deab, B. E. El-Anadouli
DOI: 10.1039/D0SE01835J
Chicken feather fiber-based bio-piezoelectric energy harvester: an efficient green energy source for flexible electronics
Moumita Barman, Soumen Das, Ankita Das, Sampad Mukherjee, Mahmoud Tavakoli, Nillohit Mukherjee, Navonil Bose
DOI: 10.1039/D0SE01433H
Selective electrochemical reduction of CO2 to formic acid in a gas phase reactor with by-product recirculation
Barbara Thijs, Jan Rongé, Johan A. Martens
DOI: 10.1039/D1SE00218J
Understanding the A-site non-stoichiometry in perovskites: promotion of exsolution of metallic nanoparticles and the hydrogen oxidation reaction in solid oxide fuel cells
Na Yu, Guang Jiang, Tong Liu, Xi Chen, Mengyu Miao, Yanxiang Zhang, Yao Wang
DOI: 10.1039/D0SE01280G
A solution processed Sb2S3-based photocathode with enhanced photocatalytic performance via constructing an ultrathin TiO2 overlayer and noble metal modification
Yanwen Wang, Rong Liang, Chao Qin, Lei Ren, Zhizhen Ye, Liping Zhu
DOI: 10.1039/D0SE01220C
こちらもおすすめ
H-Leu-Ser-Lys-Leu-OH trifluoroacetate saltに適用される法規ガイドラインは何ですか?
CAS番号162559-45-7のH-Leu-Ser-Lys-Leu-OH trifluoroacetate saltは、GHS( Chemicals Clas...
Trimethyltin Chlorideの物理化学的性質は何ですか?
CAS番号1066-45-1のトリメチルチリドは、白色結晶性粉末で、分子量は297.77です。この化合物は水にわずかに溶けますが、酢酸、エタノール、ジエチルエー...
ニコール酸化物水和物の主な用途は何ですか?
ニコール酸化物水和物は、主に金属分離、研磨剤、酸化剤、染料製造の原料として利用されます。また、電気化学製品、触媒、分析化学の分野でも広く使用されています。
(2,3-二甲基-2H-吲唑-6-基)boronic acidを取り扱う際の実験室安全事項は何ですか?
(2,3-二甲基-2H-吲唑-6-基)boronic acidを取り扱う際は、PPE(防護服、ゴーグル、マスク、手袋)を使用する必要があります。ドラフトチャンバ...
4-ブロモ-1-メトキシ-2-(2-メトキシエトオキシ)ベンゼンは安全ですか?
4-ブロモ-1-メトキシ-2-(2-メトキシエトオキシ)ベンゼンは一般的に安全とは言えません。取扱いには注意が必要で、直接的な皮膚接触や吸入は避けてください。
4,4-双(5-甲基-2-苯并噁唑基)二苯乙烯はどの業界で使用されていますか?
4,4-双(5-甲基-2-苯并噁唑基)二苯乙烯は医薬業界、ポリマー業界、センサー業界、半導体業界で使用されています。特に、光触媒や蛍光材料として利用されています...
2,3,5,6-四氯-4-ピリジンスチオールを取り扱う際の実験室安全事項は何ですか?
2,3,5,6-四氯-4-ピリジンスチオールは非常に毒性があり、皮膚や粘膜に刺激を与える可能性があります。取り扱う際には、ゴーグル、ゴム手袋、防塵マスクを着用し...
TG 4-155はどのように合成されますか?
TG 4-155は、2-(2-メチル-1H-インドン-1-イル)エチルアミドと3,4,5-トリメトキシフェノールを反応させ、選択性的に合成できます。一般的には、...
エチルヒドロキシキニリン-6-カルボキシ酸は適用される法規ガイドラインは何ですか?
エチルヒドロキシキニリン-6-カルボキシ酸のCAS番号1261631-01-9は、GHS分類の第2クラスの腐食物質(皮膚に強い腐食性)に分類されます。また、EU...
掲載誌
Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.











![2-Bromo-7-chloro-4H-pyrrolo[2,3-b]pyrazine structure 2-Bromo-7-chloro-4H-pyrrolo[2,3-b]pyrazine structure](https://static.chemtradehub.com/structs/115/1150617-58-5-0b0a.webp)


