Machine learning for electrocatalyst and photocatalyst design and discovery
Electrocatalysts and photocatalysts are key to a sustainable future, generating clean fuels,
reducing the impact of global warming, and providing solutions to environmental pollution …
reducing the impact of global warming, and providing solutions to environmental pollution …
Surface and interface coordination chemistry learned from model heterogeneous metal nanocatalysts: from atomically dispersed catalysts to atomically precise …
The surface and interface coordination structures of heterogeneous metal catalysts are
crucial to their catalytic performance. However, the complicated surface and interface …
crucial to their catalytic performance. However, the complicated surface and interface …
Electron delocalization triggers nonradical Fenton-like catalysis over spinel oxides
ZY Guo, Y Si, WQ Xia, F Wang, HQ Liu… - Proceedings of the …, 2022 - National Acad Sciences
Nonradical Fenton-like catalysis offers opportunities to overcome the low efficiency and
secondary pollution limitations of existing advanced oxidation decontamination …
secondary pollution limitations of existing advanced oxidation decontamination …
Interpretable machine learning for knowledge generation in heterogeneous catalysis
Most applications of machine learning in heterogeneous catalysis thus far have used black-
box models to predict computable physical properties (descriptors), such as adsorption or …
box models to predict computable physical properties (descriptors), such as adsorption or …
Bridging the complexity gap in computational heterogeneous catalysis with machine learning
Heterogeneous catalysis underpins a wide variety of industrial processes including energy
conversion, chemical manufacturing and environmental remediation. Significant advances …
conversion, chemical manufacturing and environmental remediation. Significant advances …
Combining machine learning and computational chemistry for predictive insights into chemical systems
Machine learning models are poised to make a transformative impact on chemical sciences
by dramatically accelerating computational algorithms and amplifying insights available from …
by dramatically accelerating computational algorithms and amplifying insights available from …
[HTML][HTML] Interfacial compatibility critically controls Ru/TiO2 metal-support interaction modes in CO2 hydrogenation
Supports can widely affect or even dominate the catalytic activity, selectivity, and stability of
metal nanoparticles through various metal-support interactions (MSIs). However, underlying …
metal nanoparticles through various metal-support interactions (MSIs). However, underlying …
Supports promote single-atom catalysts toward advanced electrocatalysis
H Xu, Y Zhao, Q Wang, G He, H Chen - Coordination Chemistry Reviews, 2022 - Elsevier
Single-atom catalysts (SACs) offer high reactivity and selectivity toward catalytic reaction
while maximizing the utilization of active components. Unfortunately, single-atom sites are …
while maximizing the utilization of active components. Unfortunately, single-atom sites are …
Pt Single Atoms Supported on N‐Doped Mesoporous Hollow Carbon Spheres with Enhanced Electrocatalytic H2‐Evolution Activity
The electronic metal–support interaction (EMSI) plays a crucial role in catalysis as it can
induce electron transfer between metal and support, modulate the electronic state of the …
induce electron transfer between metal and support, modulate the electronic state of the …
Interface dynamics of Pd–CeO2 single-atom catalysts during CO oxidation
In recent years, noble metals atomically dispersed on solid oxide supports have become a
frontier of heterogeneous catalysis. In pursuit of an ultimate atom efficiency, the stability of …
frontier of heterogeneous catalysis. In pursuit of an ultimate atom efficiency, the stability of …