Welcome to THE Computational Materials Chemistry Laboratory

Led by Prof. De-en Jiang @ UCR Since 1 July 2014

 

Our research focuses on computational materials chemistry and nanoscience, with a long-term goal to achieve knowledge-based design of functional materials for a sustainable society.

PI: De-en Jiang

Associate Professor

(with tenure)

Tel: (951) 827-4430

djiang at ucr.edu

  1. Headline:

  2. 12/18/2018: our paper “Continuously Tunable Pore Size for Gas Separation via a Bilayer Nanoporous Graphene Membrane” has been accepted in ACS Appl. Nano Mater. Congrats, Song!


Materials for gas separation

  1. Important for chemical industry

  2. Sorbents and membranes are most commonly used

  3. We study local interaction of gas and separation media with quantum chemistry

  4. We model solubility and diffusivity with molecular simulations including Monte Carlo and molecular dynamics

Current Research Topics:

  1. Nanocatalysis: Nanoclusters, single atoms, oxides, perovskites, zeolites, 2D materials

  2. Porous and liquid materials for gas separation: membranes, sorbents, and composite systems

  3. Electrical energy storage and solid/liquid interfaces: Carbons, MXenes, and heterostructures

  4. Nuclear energy: Molten-salt chemistry

Important challenges in nanocatalysis

  1. Convert abundant small molecules to fuels and value-added chemicals

  2. We use electronic structure methods such as DFT coupled with transition-state search to understand and predict catalytic pathways

  3. Catalysts of special interest include gold nanoclusters, 2D materials, transition-metal oxides, and bimetallic materials

Moore’s Law Meets Materials Chemistry via Quantum Mechanics and Classical Mechanics. We aim to address the following materials chemistry challenges with computational tools.

Most salt chemistry for nuclear energy

  1. Molten-salt reactors (MSEs) offer many advantages over the conventional light-water reactors.

  2. Many thermophysical, thermochemical, and transport properties of molten chloride salts relevant to fast-spectrum MSEs are not available.

  3. We use MD simulations to predict structure/coordination, spectral features, and thermophysical properties of molten chlorides.

Electric energy storage

  1. Broad applications in transportation, electronics, and robotics

  2. We work on supercapacitors, including double-layer and pseudo capacitors

  3. We use joint DFT to study the charging behaviors of different materials including advanced carbons and MXenes

Advanced membranes

CO2 reduction on a Cu cluster

CH4 activation on perovskites

MXene

Charge storage in H2SO4

Network structures in UCl3-NaCl and UCl4-NaCl from first principles MD