Publications de Zhendong Guo | EPFL Graph Search

Unraveling the synergy between metal-organic frameworks and co-catalysts in photocatalytic water splitting

Alfredo Pasquarello, Zhendong Guo, Kyriakos Stylianou, Stavroula Kampouri, Patrick Gono, Stefano Falletta

We investigate the synergy occurring in photocatalytic water splitting between the metal-organic framework MIL-125-NH(2)and two co-catalysts, namely NiO and Ni2P, by calculating their band edge alignment with respect to the redox levels of liquid water. Fo ...

Royal Society of Chemistry2020

Evaluation of Photocatalysts for Water Splitting through Combined Analysis of Surface Coverage and Energy-Level Alignment

Alfredo Pasquarello, Zhendong Guo, Francesco Ambrosio

To examine whether suitable conditions occur for the water splitting reaction at their interfaces with liquid water, we determine the pH-dependent surface coverage for a series of semiconductors, including GaAs, GaP, GaN, CdS, ZnO, SnO2, and rutile and ana ...

2020

Extrinsic Defects in Amorphous Oxides: Hydrogen, Carbon, and Nitrogen Impurities in Alumina

Alfredo Pasquarello, Zhendong Guo, Francesco Ambrosio

We present a procedure for addressing extrinsic defects in amorphous oxides, in which the most stable defect configurations are identified through ab initio molecular dynamics in various charge states and studied through hybrid functional calculations. The ...

American Physical Society (APS)2019

Alignment of energy levels in amorphous oxides and at semiconductor-water interfaces

Zhendong Guo

We conduct a detailed investigation of defects in two representative amorphous oxides: amorphous Al2O3 (am-Al2O3) and TiO2 (am-TiO2), by combining ab initio molecular dynamics (MD) simulations and hybrid functional calculations. Our results indicate that o ...

EPFL2019

Absolute band alignment at semiconductor-water interfaces using explicit and implicit descriptions for liquid water

Alfredo Pasquarello, Nicola Marzari, Oliviero Andreussi, Zhendong Guo, Francesco Ambrosio

Quantum mechanical simulations that include the effects of the liquid environment are highly relevant for the characterization of solid-liquid interfaces, which is crucial for the design of a wide range of devices. In this work we present a rigorous and sy ...

2019

Absolute Energy Levels of Liquid Water

Alfredo Pasquarello, Zhendong Guo, Francesco Ambrosio

2018

Alignment of Redox Levels at Semiconductor-Water Interfaces

Alfredo Pasquarello, Wei Chen, Zhendong Guo, Francesco Ambrosio, Patrick Gono

2018

Hole diffusion across leaky amorphous TiO2 coating layers for catalytic water splitting at photoanodes

Alfredo Pasquarello, Zhendong Guo, Francesco Ambrosio

Royal Society of Chemistry2018

Oxygen defects in amorphous Al2O3: A hybrid functional study

Alfredo Pasquarello, Zhendong Guo, Francesco Ambrosio

The electronic properties of the oxygen vacancy and interstitial in amorphous Al2O3 are studied via ab initio molecular dynamics simulations and hybrid functional calculations. Our results indicate that these defects do not occur in amorphous Al2O3, due to ...

American Institute of Physics2016