CO2 Reduction to CH4 on Cu-doped Phosphorene: A First-Principles Study

Nanoscale ◽  
2021 ◽  
Author(s):  
Hongping Zhang ◽  
Run Zhang ◽  
Chenghua Sun ◽  
Yan Jiao ◽  
Yaping Zhang
Keyword(s):  
Carbon Dioxide ◽  
Metal Atom ◽  
First Principles ◽  
Materials Science ◽  
2D Materials ◽  
Co2 Reduction ◽  
Carbon Dioxide Reduction ◽  
First Principles Study

Electrochemical carbon dioxide reduction (CRR) to fuels is one of the significant challenges in materials science and chemistry. Recently, single metal atom catalysts based on 2D materials provide a promising...

Hierarchical three-dimensional copper selenide nanocubes microelectrodes for improved carbon dioxide reduction reaction

2021 ◽  
Author(s):  
Rajasekaran Elakkiya ◽  
Govindhan Maduraiveeran
Keyword(s):  
Carbon Dioxide ◽  
High Performance ◽  
Three Dimensional ◽  
Co2 Reduction ◽  
Value Added ◽  
Carbon Dioxide Reduction ◽  
Reduction Reaction ◽  
Earth Abundant ◽  
Carbon Dioxide Co2 ◽  
Co2 Reduction Reaction

Design of high-performance and Earth-abundant electrocatalysts for electrochemical carbon dioxide (CO2) reduction reaction (CO2RR) into fuels and value-added chemicals offers an emergent pathway for environment and energy sustainable concerns. Herein,...

Adsorption of 3d transition-metal atom on InSe monolayer: A first-principles study

2018 ◽  
Vol 150 ◽  
pp. 33-41 ◽  
Author(s):  
Weiwei Ju ◽  
Tongwei Li ◽  
Qingxiao Zhou ◽  
Haisheng Li ◽  
Xiaohong Li ◽  
...  
Keyword(s):  
Transition Metal ◽  
Metal Atom ◽  
First Principles ◽  
Transition Metal Atom ◽  
First Principles Study

Electrocatalytic Performance of Mn-adsorbed g-C3N4: A First-Principles Study

2021 ◽  
Author(s):  
Liu Guo ◽  
Rui Li ◽  
Jiawei Jiang ◽  
Ji-Jun Zou ◽  
Wenbo Mi
Keyword(s):  
Transition Metal ◽  
Oxygen Evolution ◽  
Active Center ◽  
Metal Atom ◽  
First Principles ◽  
Oxygen Evolution Reaction ◽  
Single Atom ◽  
Transition Metal Atom ◽  
First Principles Study ◽  
Magnetic Elements

Single-atom catalysts with magnetic elements as the active center have been widely exploited for efficient oxygen evolution reaction (OER) electrocatalyst. Here, different contents of transition metal atom Mn adsorbed on...

Selective bimetallic sites supported on graphene as a promising catalyst for CO2 Reduction: A first-principles study

2022 ◽  
pp. 152472
Author(s):  
Run Zhang ◽  
Yaping Zhang ◽  
Laibao Liu ◽  
Xiaopeng Li ◽  
Youhong Tang ◽  
...  
Keyword(s):  
First Principles ◽  
Co2 Reduction ◽  
First Principles Study

A first-principles study on strain engineering of monolayer stanene for enhanced catalysis of CO2 reduction

Chemosphere ◽  
2021 ◽  
Vol 268 ◽  
pp. 129317
Author(s):  
Jing Yang ◽  
Kuan Eng Johnson Goh ◽  
Zhi Gen Yu ◽  
Rui En Wong ◽  
Yong-Wei Zhang
Keyword(s):  
First Principles ◽  
Co2 Reduction ◽  
Strain Engineering ◽  
First Principles Study

Enhancing CO2 reduction by suppressing hydrogen evolution with polytetrafluoroethylene protected copper nanoneedles

2020 ◽  
Vol 8 (31) ◽  
pp. 15936-15941 ◽  
Author(s):  
Pengda An ◽  
Lai Wei ◽  
Huangjingwei Li ◽  
Baopeng Yang ◽  
Kang Liu ◽  
...  
Keyword(s):  
Carbon Dioxide ◽  
Hydrogen Evolution ◽  
Co2 Reduction ◽  
Carbon Dioxide Reduction ◽  
Reduction Reaction

Enhanced carbon dioxide reduction reaction (CO2RR) with suppressed HER was achieved on polytetrafluoroethylene (PTFE) coated Cu nanoneedles (CuNNs).

scholarly journals Microwave-Assisted Solvothermal Synthesis of Chalcogenide Composite Photocatalyst and Its Photocatalytic CO2 Reduction Activity under Simulated Solar Light

Catalysts ◽  
2020 ◽  
Vol 10 (7) ◽  
pp. 789
Author(s):  
Gang-Juan Lee ◽  
Yu-Hong Hou ◽  
Hsin-Ting Huang ◽  
Wenmin Wang ◽  
Cong Lyu ◽  
...  
Keyword(s):  
Carbon Dioxide ◽  
Photocatalytic Activity ◽  
Co2 Reduction ◽  
Carbon Dioxide Reduction ◽  
Photoluminescence Intensity ◽  
Composite Photocatalyst ◽  
Microwave Assisted ◽  
Reduction Activity ◽  
Operation Conditions ◽  
Co Doped

A novel heterostructure consisting of Ru and Cu co-doped ZnS nanopowders (RCZS) into a MoS2-graphene hybrid (MSG) is successfully prepared by the microwave-assisted solvothermal approach. RCZS nanopowders are fabricated on the surface of MSG, which produces a nanoscale interfacial between RCZS and MSG. As the photo-excited electrons of RCZS can easily migrate to MoS2 through graphene by hindering the electron and hole (e– and h+) recombination, the photocatalytic activity could be improved by effective charge transfer. As RCZS are anchored onto the MSG, the photoluminescence intensity of the chalcogenide composite photocatalyst obviously decreases. In addition, a quaternary ruthenium and copper-based chalcogenide RCZS/MSG is able to improve the harvest and utilization of light. With the increase in the concentrations of Ru until 4 mol%, the band gap significantly decreases from 3.52 to 2.73 eV. At the same time, moderate modification by ruthenium can decrease the PL intensity compared to the pristine CZS/MSG sample, which indicates the enhancement of e– and h+ separation by Ru addition. The photocatalytic activity of as-synthesized chalcogenide composite photocatalysts is evaluated by the photocatalytic carbon dioxide reduction. Optimized operation conditions for carbon dioxide reduction have been performed, including the concentration of NaOH solution, the amount of RCZS/MSG photocatalyst, and the content of co-doped ruthenium. The doping of ruthenium would efficiently improve the performance of the photocatalytic activity for carbon dioxide reduction. The optimal conditions, such as the concentration of 2 M NaOH and the 0.5RCZS/MSG dosage of 0.05 g L–1, provide the maximum methane gas yield of 58.6 μmol h−1 g–1.

Effects of biaxial tensile strain on the first-principles-driven thermal conductivity of buckled arsenene and phosphorene

2018 ◽  
Vol 20 (43) ◽  
pp. 27611-27620 ◽  
Author(s):  
Armin Taheri ◽  
Carlos Da Silva ◽  
Cristina H. Amon
Keyword(s):  
Thermal Conductivity ◽  
First Principles ◽  
Tensile Strain ◽  
2D Materials ◽  
Two Dimensional ◽  
First Principles Study ◽  
Biaxial Tensile ◽  
Biaxial Tensile Strain ◽  
Phonon Properties

A first-principles study is conducted to investigate the effect of biaxial tensile strain on phonon properties and thermal conductivity of buckled phosphorene and arsenene, novel two-dimensional (2D) materials of group-VA.

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