Adsorption of water and formic acid molecules on the (104) surface of calcite: a theoretical study by DFT-D3-Reference-Cited by-同舟云学术

Adsorption of water and formic acid molecules on the (104) surface of calcite: a theoretical study by DFT-D3

Published:2023 Issue:18 Volume:47 Page:8737-8743
ISSN:1144-0546
Container-title:New Journal of Chemistry
language:en
Short-container-title:New J. Chem.

Author:

Zhao Mengli¹^ORCID,Li Simei¹,Wang Mengli¹,Guan Xuemao¹,Zhao Ruiqi¹^ORCID

Affiliation:

1. School of Materials Science and Engineering, Henan Polytechnic University, Henan 454003, China

Abstract

The adsorption preferences of water and formic acid on different surfaces of calcite were systematically studied with density functional theory simulations.

Funder

National Natural Science Foundation of China

Innovation Scientists and Technicians Troop Construction Projects of Henan Province

Publisher

Royal Society of Chemistry (RSC)

Subject

Materials Chemistry,General Chemistry,Catalysis

Link

http://pubs.rsc.org/en/content/articlepdf/2023/NJ/D3NJ00925D

Reference44 articles.

1. Controlling Mineral Morphologies and Structures in Biological and Synthetic Systems

2. Calcium Carbonate Core–Shell Particles for Incorporation of 225Ac and Their Application in Local α-Radionuclide Therapy

3. Surface modification of calcium carbonate: A review of theories, methods and applications

4. Structure and reactivity of the calcite–water interface

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