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 …

Syntheses and applications of single-atom catalysts for electrochemical energy conversion reactions

QN Zhan, TY Shuai, HM Xu, CJ Huang… - Chinese Journal of …, 2023 - Elsevier
ABSTRACT Singe-atom catalysts (SACs), as heterogeneous catalysts, have attracted
increasing attention in recent years owing to their numerous advantages in the field of …

Progress of experimental and computational catalyst design for electrochemical nitrogen fixation

Z Chen, C Liu, L Sun, T Wang - ACS Catalysis, 2022 - ACS Publications
Large-scale ammonia synthesis via the electrochemical nitrogen reduction reaction (eNRR)
under mild reaction conditions represents a green prospect for agriculture, industry, and …

Recent Progress in Computational Design of Single-Atom/Cluster Catalysts for Electrochemical and Solar-Driven N2 Fixation

S Ghoshal, A Ghosh, P Roy, B Ball, A Pramanik… - ACS …, 2022 - ACS Publications
Fixation of dinitrogen into ammonia is an essential biological process for the evolution of life,
and at the same time ammonia is an essential component for many industrial processes …

Design strategies of two-dimensional metal–organic frameworks toward efficient electrocatalysts for N 2 reduction: cooperativity of transition metals and organic linkers

R Wang, C He, W Chen, L Fu, C Zhao, J Huo, C Sun - Nanoscale, 2021 - pubs.rsc.org
Two-dimensional (2D) metal–organic frameworks (MOFs) serve as emerging
electrocatalysts due to their high conductivity, chemical tunability, and accessibility of active …

A high-throughput screening toward efficient nitrogen fixation: Transition metal single-atom catalysts anchored on an emerging π–π conjugated graphitic carbon …

Q Zhang, X Wang, F Zhang, C Fang… - ACS Applied Materials …, 2023 - ACS Publications
TM-N x is becoming a comforting catalytic center for sustainable and green ammonia
synthesis under ambient conditions, resulting in increasing interest in single-atom catalysts …

Single-atom catalysts based on two-dimensional metalloporphyrin monolayers for ammonia synthesis under ambient conditions

CX Huang, SY Lv, C Li, B Peng, G Li, LM Yang - Nano Research, 2022 - Springer
We systematically investigated the catalytic performance of 3d, 4d, and 5d transition metals
anchored onto two-dimensional extended porphyrin (PP) substrates as nitrogen reduction …

Efficient modulation of the catalytic performance of electrocatalytic nitrogen reduction with transition metals anchored on N/O-codoped graphene by coordination …

X Wang, LM Yang - Journal of Materials Chemistry A, 2022 - pubs.rsc.org
We for the first time report the discovery of a series of highly efficient electrocatalysts, ie,
transition metals anchored on N/O-codoped graphene, for nitrogen fixation via high …

Theoretical design toward highly efficient single-atom catalysts for nitrogen reduction by regulating the “acceptance-donation” mechanism

Y Zhang, N Ma, Y Wang, B Liang, J Fan - Applied Surface Science, 2023 - Elsevier
Single-atom catalysts (SACs) show great potential for driving electrochemical nitrogen
reduction reaction (NRR). However, the lack of physico-chemical understanding of the …

Theoretical studies of non-noble metal single-atom catalyst Ni1/MoS2: Electronic structure and electrocatalytic CO2 reduction

Q Yu - Science China Materials, 2023 - Springer
Single-atom catalysts (SACs) have aroused significant interest in heterogeneous catalysis in
recent years because of their high catalytic selectivity and tunable activity in various …