Density functional theory for electrocatalysis

X Liao, R Lu, L Xia, Q Liu, H Wang… - Energy & …, 2022 - Wiley Online Library
It is a considerably promising strategy to produce fuels and high‐value chemicals through
an electrochemical conversion process in the green and sustainable energy systems …

Cutting-edge technologies developing for removal of Hg0 and/or NOx–A critical review of graphene-assisted catalysts

JR Zheng, CS Yuan, IR Ie, H Shen, CH Hung - Chemical Engineering …, 2023 - Elsevier
The escalating levels of electric power demand have created a lot of air pollution, especially
from coal-fired power plants. Due to coal burning, this makes an urgent need for elemental …

Enhanced electro-Fenton degradation of sulfonamides using the N, S co-doped cathode: Mechanism for H2O2 formation and pollutants decay

Y Zhu, F Deng, S Qiu, F Ma, Y Zheng, R Lian - Journal of hazardous …, 2021 - Elsevier
Facing low reactivity/selectivity of oxygen reduction reaction (ORR) in electro-Fenton (EF), N,
S atoms were introduced into carbon-based cathode.“End-on” O 2 adsorption was achieved …

Advancement of platinum (Pt)-free (non-Pt precious metals) and/or metal-free (non-precious-metals) electrocatalysts in energy applications: A review and perspectives

MD Bhatt, JY Lee - Energy & Fuels, 2020 - ACS Publications
The recent advances in platinum-free and/or metal-free electrocatalysts for electrochemical
redox reactions at the electrodes of fuel cells in particular and, broadly speaking, energy …

Sulfur–nitrogen co-doped porous carbon nanosheets to control lithium growth for a stable lithium metal anode

M Chen, J Zheng, O Sheng, C Jin, H Yuan… - Journal of Materials …, 2019 - pubs.rsc.org
Lithium (Li) metal is a promising anode material for next-generation rechargeable batteries.
However, their limited lifespan caused by uncontrollable Li deposition and dendrite growth …

Adsorption of small hydrocarbons on pristine, N-doped and vacancy graphene by DFT study

K Li, N Li, N Yan, T Wang, Y Zhang, Q Song… - Applied Surface Science, 2020 - Elsevier
In this paper, the adsorption mechanisms between different species (CH 3, CH 4, C 2 H 2, C
2 H 4, C 2 H 6, and C 6 H 6) and the carbon-based materials (pristine graphene, N-doped …

Boron-Doped C3N Monolayer as a Promising Metal-Free Oxygen Reduction Reaction Catalyst: A Theoretical Insight

B He, J Shen, D Ma, Z Lu, Z Yang - The Journal of Physical …, 2018 - ACS Publications
Active metal-free catalysts for the oxygen reduction reaction (ORR) are extremely desired for
the renewable energy technology. In this study, the ORR on the B-doped C3N monolayer in …

Single Pd atomic catalyst on Mo 2 CO 2 monolayer (MXene): unusual activity for CO oxidation by trimolecular Eley–Rideal mechanism

C Cheng, X Zhang, M Wang, S Wang… - Physical Chemistry …, 2018 - pubs.rsc.org
The geometric stability, electronic structure and catalytic properties of a single Pd atom
deposited on a pristine Mo2CO2 monolayer and a defective Mo2CO2 monolayer with an …

The progress of metal-free catalysts for the oxygen reduction reaction based on theoretical simulations

Y Ji, H Dong, C Liu, Y Li - Journal of Materials Chemistry A, 2018 - pubs.rsc.org
As a major determining factor on the performance of fuel cells and metal–air batteries, the
cathodic oxygen reduction reaction (ORR) plays a vital role in electricity production. The …

[HTML][HTML] Recent advances in the catalytic applications of GO/rGO for green organic synthesis

H Sachdeva - Green Processing and Synthesis, 2020 - degruyter.com
Graphene is considered a promising catalyst candidate due to its 2D nature, single-atom
thickness, zero bandgap and very high surface to volume ratio. Further, graphene oxide …